N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide

C42H42F2N8O2 — CID 59452625

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(C)cccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-27-9-8-22-52-39(37(48-40(27)52)28-10-6-11-29(25-28)41(53)49-38-32(43)12-7-13-33(38)44)35-16-19-45-42(47-35)46-34-15-14-31(26-36(34)54-2)51-23-17-30(18-24-51)50-20-4-3-5-21-50/h6-16,19,22,25-26,30H,3-5,17-18,20-21,23-24H2,1-2H3,(H,49,53)(H,45,46,47)
InChIKeyUBOMQCYIODMCTQ-UHFFFAOYSA-N
MW728.85 g/mol
LogP8.50
Rot. Bonds9

About N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452625) has the molecular formula C42H42F2N8O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452625
Molecular FormulaC42H42F2N8O2
Molecular Weight728.85 g/mol
Exact Mass728.34
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(C)cccn23)n1
InChIInChI=1S/C42H42F2N8O2/c1-27-9-8-22-52-39(37(48-40(27)52)28-10-6-11-29(25-28)41(53)49-38-32(43)12-7-13-33(38)44)35-16-19-45-42(47-35)46-34-15-14-31(26-36(34)54-2)51-23-17-30(18-24-51)50-20-4-3-5-21-50/h6-16,19,22,25-26,30H,3-5,17-18,20-21,23-24H2,1-2H3,(H,49,53)(H,45,46,47)
InChIKeyUBOMQCYIODMCTQ-UHFFFAOYSA-N
XLogP8.50
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452625) is N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(N2CCC(N3CCCCC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3c(C)cccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is UBOMQCYIODMCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N8O2/c1-27-9-8-22-52-39(37(48-40(27)52)28-10-6-11-29(25-28)41(53)49-38-32(43)12-7-13-33(38)44)35-16-19-45-42(47-35)46-34-15-14-31(26-36(34)54-2)51-23-17-30(18-24-51)50-20-4-3-5-21-50/h6-16,19,22,25-26,30H,3-5,17-18,20-21,23-24H2,1-2H3,(H,49,53)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 728.85 g/mol, XLogP of 8.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-8-methylimidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).