Name: N-Desmethyl Imatinib
SKU: 404844-02-6

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Basic Information

Molecular Structure:
CAS No.:	404844-02-6
Name:	N-Desmethyl Imatinib
Article Data:	7

Formula:	C₂₈H₂₉N₇O
Molecular Weight:	479.585
Synonyms:	N-[4-Methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]phenyl]-4-[(piperazin-1-yl)methyl]benzamide;Norimatinib;STI 509-00;Imatinib metabolite;
EINECS:	1592732-453-0
Density:	1.269 g/cm³
Melting Point:	99-101 °C
Appearance:	Off-white to pale-yellow solid
Safety:	24/25
PSA:	95.07000
LogP:	4.66080

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Specification

The N-Desmethyl imatinib with CAS registry number of 404844-02-6 is also known as Benzamide,N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]-4-(1-piperazinylmethyl)-. The IUPAC name is N-[4-Methyl-3-[4-(pyridin-3-yl)pyrimidin-2-ylamino]phenyl]-4-[(piperazin-1-yl)methyl]benzamide. It belongs to product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites; Pharmaceuticals; Tyrosine Kinase Inhibitors. In addition, the formula is C₂₈H₂₉N₇O and the molecular weight is 479.58. This chemical is a off-white to pale-yellow solid that can be used as a tyrosine kinase inhibitor.

Physical properties about N-Desmethyl imatinib are: (1)ACD/LogP: 2.68; (2)ACD/LogD (pH 7.4): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 14; (7)#H bond acceptors: 8; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 95.07Å²; (11)Index of Refraction: 1.676; (12)Molar Refractivity: 142.169 cm³; (13)Molar Volume: 377.994 cm³; (14)Polarizability: 56.36×10^-24cm³; (15)Surface Tension: 64.665 dyne/cm; (16)Density: 1.269 g/cm³.

You can still convert the following datas into molecular structure:
1. SMILES:O=C(Nc3ccc(c(Nc2nc(c1cccnc1)ccn2)c3)C)c4ccc(cc4)CN5CCNCC5
2. InChI:InChI=1/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
3. InChIKey:BQQYXPHRXIZMDM-UHFFFAOYAX
4. Std. InChI:InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)
5. Std. InChIKey:BQQYXPHRXIZMDM-UHFFFAOYSA-N