3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

C41H39ClF2N8O2 — CID 59452624

IUPAC3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H39ClF2N8O2/c1-54-35-25-34(51-21-15-28(16-22-51)50-18-4-2-5-19-50)29(42)24-33(35)47-41-45-17-14-32(46-41)39-37(48-36-13-3-6-20-52(36)39)26-9-7-10-27(23-26)40(53)49-38-30(43)11-8-12-31(38)44/h3,6-14,17,20,23-25,28H,2,4-5,15-16,18-19,21-22H2,1H3,(H,49,53)(H,45,46,47)
InChIKeySOWGILYZZBBQMD-UHFFFAOYSA-N
MW749.27 g/mol
LogP8.85
Rot. Bonds9

About 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide

3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 59452624) has the molecular formula C41H39ClF2N8O2 and a molecular weight of 749.27 g/mol. Its IUPAC name is 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID59452624
Molecular FormulaC41H39ClF2N8O2
Molecular Weight749.27 g/mol
Exact Mass748.29
IUPAC Name3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C41H39ClF2N8O2/c1-54-35-25-34(51-21-15-28(16-22-51)50-18-4-2-5-19-50)29(42)24-33(35)47-41-45-17-14-32(46-41)39-37(48-36-13-3-6-20-52(36)39)26-9-7-10-27(23-26)40(53)49-38-30(43)11-8-12-31(38)44/h3,6-14,17,20,23-25,28H,2,4-5,15-16,18-19,21-22H2,1H3,(H,49,53)(H,45,46,47)
InChIKeySOWGILYZZBBQMD-UHFFFAOYSA-N
XLogP8.85
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.27
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 59452624) is 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is COc1cc(N2CCC(N3CCCCC3)CC2)c(Cl)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is SOWGILYZZBBQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF2N8O2/c1-54-35-25-34(51-21-15-28(16-22-51)50-18-4-2-5-19-50)29(42)24-33(35)47-41-45-17-14-32(46-41)39-37(48-36-13-3-6-20-52(36)39)26-9-7-10-27(23-26)40(53)49-38-30(43)11-8-12-31(38)44/h3,6-14,17,20,23-25,28H,2,4-5,15-16,18-19,21-22H2,1H3,(H,49,53)(H,45,46,47).
What are the key properties of 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 749.27 g/mol, XLogP of 8.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[5-chloro-2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 59452624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).