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

C39H37F2N7O2 — CID 59452597

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(CCCN2CCCCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H37F2N7O2/c1-50-33-24-26(10-9-22-47-20-4-2-5-21-47)16-17-31(33)43-39-42-19-18-32(44-39)37-35(45-34-15-3-6-23-48(34)37)27-11-7-12-28(25-27)38(49)46-36-29(40)13-8-14-30(36)41/h3,6-8,11-19,23-25H,2,4-5,9-10,20-22H2,1H3,(H,46,49)(H,42,43,44)
InChIKeyDAQHOWIUFIYRHR-UHFFFAOYSA-N
MW673.77 g/mol
LogP8.16
Rot. Bonds11

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

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452597) has the molecular formula C39H37F2N7O2 and a molecular weight of 673.77 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452597
Molecular FormulaC39H37F2N7O2
Molecular Weight673.77 g/mol
Exact Mass673.30
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(CCCN2CCCCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C39H37F2N7O2/c1-50-33-24-26(10-9-22-47-20-4-2-5-21-47)16-17-31(33)43-39-42-19-18-32(44-39)37-35(45-34-15-3-6-23-48(34)37)27-11-7-12-28(25-27)38(49)46-36-29(40)13-8-14-30(36)41/h3,6-8,11-19,23-25H,2,4-5,9-10,20-22H2,1H3,(H,46,49)(H,42,43,44)
InChIKeyDAQHOWIUFIYRHR-UHFFFAOYSA-N
XLogP8.16
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.77
LogP ≤ 58.16
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-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452597) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)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-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(CCCN2CCCCC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is DAQHOWIUFIYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N7O2/c1-50-33-24-26(10-9-22-47-20-4-2-5-21-47)16-17-31(33)43-39-42-19-18-32(44-39)37-35(45-34-15-3-6-23-48(34)37)27-11-7-12-28(25-27)38(49)46-36-29(40)13-8-14-30(36)41/h3,6-8,11-19,23-25H,2,4-5,9-10,20-22H2,1H3,(H,46,49)(H,42,43,44).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 673.77 g/mol, XLogP of 8.16, 11 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-[2-methoxy-4-(3-piperidin-1-ylpropyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).