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

C35H31F2N7O3 — CID 44571812

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C)C[C@H](O)COc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C35H31F2N7O3/c1-43(2)20-25(45)21-47-26-11-6-10-24(19-26)39-35-38-16-15-29(40-35)33-31(41-30-14-3-4-17-44(30)33)22-8-5-9-23(18-22)34(46)42-32-27(36)12-7-13-28(32)37/h3-19,25,45H,20-21H2,1-2H3,(H,42,46)(H,38,39,40)/t25-/m0/s1
InChIKeyIUBAGEWAWOROKE-VWLOTQADSA-N
MW635.68 g/mol
LogP6.03
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 44571812) has the molecular formula C35H31F2N7O3 and a molecular weight of 635.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID44571812
Molecular FormulaC35H31F2N7O3
Molecular Weight635.68 g/mol
Exact Mass635.25
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCN(C)C[C@H](O)COc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C35H31F2N7O3/c1-43(2)20-25(45)21-47-26-11-6-10-24(19-26)39-35-38-16-15-29(40-35)33-31(41-30-14-3-4-17-44(30)33)22-8-5-9-23(18-22)34(46)42-32-27(36)12-7-13-28(32)37/h3-19,25,45H,20-21H2,1-2H3,(H,42,46)(H,38,39,40)/t25-/m0/s1
InChIKeyIUBAGEWAWOROKE-VWLOTQADSA-N
XLogP6.03
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 44571812) is N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]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-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CN(C)C[C@H](O)COc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is IUBAGEWAWOROKE-VWLOTQADSA-N. The full InChI is InChI=1S/C35H31F2N7O3/c1-43(2)20-25(45)21-47-26-11-6-10-24(19-26)39-35-38-16-15-29(40-35)33-31(41-30-14-3-4-17-44(30)33)22-8-5-9-23(18-22)34(46)42-32-27(36)12-7-13-28(32)37/h3-19,25,45H,20-21H2,1-2H3,(H,42,46)(H,38,39,40)/t25-/m0/s1.
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 635.68 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[3-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 44571812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).