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

C35H31F2N7O — CID 44571763

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C)CCCc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cc1
InChIInChI=1S/C35H31F2N7O/c1-43(2)20-7-8-23-14-16-26(17-15-23)39-35-38-19-18-29(40-35)33-31(41-30-13-3-4-21-44(30)33)24-9-5-10-25(22-24)34(45)42-32-27(36)11-6-12-28(32)37/h3-6,9-19,21-22H,7-8,20H2,1-2H3,(H,42,45)(H,38,39,40)
InChIKeyUUJLJBCADQREGB-UHFFFAOYSA-N
MW603.68 g/mol
LogP7.23
Rot. Bonds10

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

N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571763) has the molecular formula C35H31F2N7O and a molecular weight of 603.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571763
Molecular FormulaC35H31F2N7O
Molecular Weight603.68 g/mol
Exact Mass603.26
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C)CCCc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cc1
InChIInChI=1S/C35H31F2N7O/c1-43(2)20-7-8-23-14-16-26(17-15-23)39-35-38-19-18-29(40-35)33-31(41-30-13-3-4-21-44(30)33)24-9-5-10-25(22-24)34(45)42-32-27(36)11-6-12-28(32)37/h3-6,9-19,21-22H,7-8,20H2,1-2H3,(H,42,45)(H,38,39,40)
InChIKeyUUJLJBCADQREGB-UHFFFAOYSA-N
XLogP7.23
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571763) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CN(C)CCCc1ccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)cc1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is UUJLJBCADQREGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O/c1-43(2)20-7-8-23-14-16-26(17-15-23)39-35-38-19-18-29(40-35)33-31(41-30-13-3-4-21-44(30)33)24-9-5-10-25(22-24)34(45)42-32-27(36)11-6-12-28(32)37/h3-6,9-19,21-22H,7-8,20H2,1-2H3,(H,42,45)(H,38,39,40).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 603.68 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[3-(dimethylamino)propyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).