N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C35H31F2N7O2 — CID 59452834

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1c(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cccc1OCCN(C)C
InChIInChI=1S/C35H31F2N7O2/c1-22-27(13-8-14-29(22)46-20-19-43(2)3)39-35-38-17-16-28(40-35)33-31(41-30-15-4-5-18-44(30)33)23-9-6-10-24(21-23)34(45)42-32-25(36)11-7-12-26(32)37/h4-18,21H,19-20H2,1-3H3,(H,42,45)(H,38,39,40)
InChIKeyBPUKGKZVDASCTI-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.98
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452834) has the molecular formula C35H31F2N7O2 and a molecular weight of 619.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452834
Molecular FormulaC35H31F2N7O2
Molecular Weight619.68 g/mol
Exact Mass619.25
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1c(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cccc1OCCN(C)C
InChIInChI=1S/C35H31F2N7O2/c1-22-27(13-8-14-29(22)46-20-19-43(2)3)39-35-38-17-16-28(40-35)33-31(41-30-15-4-5-18-44(30)33)23-9-6-10-24(21-23)34(45)42-32-25(36)11-7-12-26(32)37/h4-18,21H,19-20H2,1-3H3,(H,42,45)(H,38,39,40)
InChIKeyBPUKGKZVDASCTI-UHFFFAOYSA-N
XLogP6.98
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452834) is N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1c(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cccc1OCCN(C)C.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is BPUKGKZVDASCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O2/c1-22-27(13-8-14-29(22)46-20-19-43(2)3)39-35-38-17-16-28(40-35)33-31(41-30-15-4-5-18-44(30)33)23-9-6-10-24(21-23)34(45)42-32-25(36)11-7-12-26(32)37/h4-18,21H,19-20H2,1-3H3,(H,42,45)(H,38,39,40).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 619.68 g/mol, XLogP of 6.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[3-[2-(dimethylamino)ethoxy]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).