4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one

C29H33FN8O2 — CID 167643832

IUPAC4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one
SMILESCOc1nc(-c2nc(Cc3ccc(N4CCN(C5CCC5)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C29H33FN8O2/c1-17(2)38-18(3)33-28-24(38)13-23(34-29(28)40-4)27-22(30)15-32-25(35-27)12-19-8-9-21(14-31-19)37-11-10-36(16-26(37)39)20-6-5-7-20/h8-9,13-15,17,20H,5-7,10-12,16H2,1-4H3
InChIKeyIQTDQFGUFKFFAH-UHFFFAOYSA-N
MW544.64 g/mol
LogP4.11
Rot. Bonds7

About 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one

4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one (PubChem CID 167643832) has the molecular formula C29H33FN8O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one.

Molecular Properties

Compound Name4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one
PubChem CID167643832
Molecular FormulaC29H33FN8O2
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one
SMILESCOc1nc(-c2nc(Cc3ccc(N4CCN(C5CCC5)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C29H33FN8O2/c1-17(2)38-18(3)33-28-24(38)13-23(34-29(28)40-4)27-22(30)15-32-25(35-27)12-19-8-9-21(14-31-19)37-11-10-36(16-26(37)39)20-6-5-7-20/h8-9,13-15,17,20H,5-7,10-12,16H2,1-4H3
InChIKeyIQTDQFGUFKFFAH-UHFFFAOYSA-N
XLogP4.11
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-methoxy-N-methylanilino)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]ethanone
CID 10763921
1-[4-[4-[(5-Fluoro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56673688
5-(4-methylpiperazin-1-yl)-2-[(2R,6S)-1-methyl-6-[3-(trifluoromethoxy)pyridin-2-yl]piperidin-2-yl]imidazo[1,2-a]pyridine
CID 145424505
US10336761, Example 106
CID 135271411
1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 135338100
1-[(2S)-2-[1-(5-phenoxy-2-pyridinyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
CID 156268028
2-(6-Phenylmethoxypurin-9-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 44246640
4-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 49835502
[4-[6-[2-(Difluoromethyl)-4-methoxybenzimidazol-1-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 51347726
Tert-butyl 4-[7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 57415108
4-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(6-fluoro-3-pyridinyl)-5-methylpyrrolo[3,2-d]pyrimidine
CID 57415109
4-[3-(6-amino-2-methylpyrimidin-4-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 66789004

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one?
The IUPAC name of 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one (CID 167643832) is 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one is COc1nc(-c2nc(Cc3ccc(N4CCN(C5CCC5)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C.
What is the InChIKey of 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one?
The InChIKey is IQTDQFGUFKFFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN8O2/c1-17(2)38-18(3)33-28-24(38)13-23(34-29(28)40-4)27-22(30)15-32-25(35-27)12-19-8-9-21(14-31-19)37-11-10-36(16-26(37)39)20-6-5-7-20/h8-9,13-15,17,20H,5-7,10-12,16H2,1-4H3.
What are the key properties of 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one?
4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one has a molecular weight of 544.64 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one is sourced from PubChem (CID 167643832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).