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

C42H41F2N9O3 — CID 44571819

IUPAC3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H41F2N9O3/c1-27(54)50-21-23-52(24-22-50)30-15-19-51(20-16-30)31-12-13-34(36(26-31)56-2)46-42-45-17-14-35(47-42)40-38(48-37-11-3-4-18-53(37)40)28-7-5-8-29(25-28)41(55)49-39-32(43)9-6-10-33(39)44/h3-14,17-18,25-26,30H,15-16,19-24H2,1-2H3,(H,49,55)(H,45,46,47)
InChIKeyQORPEHDLGSODPU-UHFFFAOYSA-N
MW757.85 g/mol
LogP6.87
Rot. Bonds9

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

3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 44571819) has the molecular formula C42H41F2N9O3 and a molecular weight of 757.85 g/mol. Its IUPAC name is 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID44571819
Molecular FormulaC42H41F2N9O3
Molecular Weight757.85 g/mol
Exact Mass757.33
IUPAC Name3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCOc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H41F2N9O3/c1-27(54)50-21-23-52(24-22-50)30-15-19-51(20-16-30)31-12-13-34(36(26-31)56-2)46-42-45-17-14-35(47-42)40-38(48-37-11-3-4-18-53(37)40)28-7-5-8-29(25-28)41(55)49-39-32(43)9-6-10-33(39)44/h3-14,17-18,25-26,30H,15-16,19-24H2,1-2H3,(H,49,55)(H,45,46,47)
InChIKeyQORPEHDLGSODPU-UHFFFAOYSA-N
XLogP6.87
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.85
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide (CID 44571819) is 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is COc1cc(N2CCC(N3CCN(C(C)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is QORPEHDLGSODPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F2N9O3/c1-27(54)50-21-23-52(24-22-50)30-15-19-51(20-16-30)31-12-13-34(36(26-31)56-2)46-42-45-17-14-35(47-42)40-38(48-37-11-3-4-18-53(37)40)28-7-5-8-29(25-28)41(55)49-39-32(43)9-6-10-33(39)44/h3-14,17-18,25-26,30H,15-16,19-24H2,1-2H3,(H,49,55)(H,45,46,47).
What are the key properties of 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide?
3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 757.85 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 44571819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).