N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C36H31F2N7O2 — CID 59452825

IUPACN-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(OC2CCNCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C36H31F2N7O2/c1-22-20-26(47-25-13-16-39-17-14-25)11-12-29(22)41-36-40-18-15-30(42-36)34-32(43-31-10-2-3-19-45(31)34)23-6-4-7-24(21-23)35(46)44-33-27(37)8-5-9-28(33)38/h2-12,15,18-21,25,39H,13-14,16-17H2,1H3,(H,44,46)(H,40,41,42)
InChIKeyMQIAKZLWCNEYGB-UHFFFAOYSA-N
MW631.69 g/mol
LogP7.17
Rot. Bonds8

About N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452825) has the molecular formula C36H31F2N7O2 and a molecular weight of 631.69 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452825
Molecular FormulaC36H31F2N7O2
Molecular Weight631.69 g/mol
Exact Mass631.25
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCc1cc(OC2CCNCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C36H31F2N7O2/c1-22-20-26(47-25-13-16-39-17-14-25)11-12-29(22)41-36-40-18-15-30(42-36)34-32(43-31-10-2-3-19-45(31)34)23-6-4-7-24(21-23)35(46)44-33-27(37)8-5-9-28(33)38/h2-12,15,18-21,25,39H,13-14,16-17H2,1H3,(H,44,46)(H,40,41,42)
InChIKeyMQIAKZLWCNEYGB-UHFFFAOYSA-N
XLogP7.17
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452825) is N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is Cc1cc(OC2CCNCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is MQIAKZLWCNEYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2N7O2/c1-22-20-26(47-25-13-16-39-17-14-25)11-12-29(22)41-36-40-18-15-30(42-36)34-32(43-31-10-2-3-19-45(31)34)23-6-4-7-24(21-23)35(46)44-33-27(37)8-5-9-28(33)38/h2-12,15,18-21,25,39H,13-14,16-17H2,1H3,(H,44,46)(H,40,41,42).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 631.69 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-(2-methyl-4-piperidin-4-yloxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).