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

C27H32FN9O4S — CID 155282350

IUPAC1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one
SMILESCOc1nc(-c2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H32FN9O4S/c1-16(2)37-17(3)31-25-21(37)12-20(32-26(25)41-4)24-19(28)14-30-27(34-24)33-22-7-6-18(13-29-22)36-9-8-35(15-23(36)38)10-11-42(5,39)40/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,29,30,33,34)
InChIKeyXMEWSKPCRTXKEY-UHFFFAOYSA-N
MW597.68 g/mol
LogP2.76
Rot. Bonds9

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

1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one (PubChem CID 155282350) has the molecular formula C27H32FN9O4S and a molecular weight of 597.68 g/mol. Its IUPAC name is 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one
PubChem CID155282350
Molecular FormulaC27H32FN9O4S
Molecular Weight597.68 g/mol
Exact Mass597.23
IUPAC Name1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one
SMILESCOc1nc(-c2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C
InChIInChI=1S/C27H32FN9O4S/c1-16(2)37-17(3)31-25-21(37)12-20(32-26(25)41-4)24-19(28)14-30-27(34-24)33-22-7-6-18(13-29-22)36-9-8-35(15-23(36)38)10-11-42(5,39)40/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,29,30,33,34)
InChIKeyXMEWSKPCRTXKEY-UHFFFAOYSA-N
XLogP2.76
TPSA148.33 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

(4R)-4-(dimethylamino)-1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
CID 155282174
N-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-pyridinyl]-5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine
CID 155282066
4-[6-[[5-fluoro-4-(4-methoxy-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]morpholin-3-one
CID 155282347
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
4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one
CID 167655642
4-ethyl-1-[6-[[4-(4-methoxy-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-2-one
CID 155281872
4-ethyl-1-[6-[[5-fluoro-4-(4-methoxy-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]piperazin-2-one
CID 167605122
4-(2,7-dimethyl-3-propan-2-ylbenzimidazol-5-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 130310819
N-[5-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859766
N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859792
6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)methyl]pyrimidin-4-yl]-4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridine
CID 167636641
N-[5-[(1R)-1-(4-ethylpiperazin-1-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 118859812

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one?
The IUPAC name of 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one (CID 155282350) is 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one.
What is the SMILES notation for 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one?
The canonical SMILES for 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one is COc1nc(-c2nc(Nc3ccc(N4CCN(CCS(C)(=O)=O)CC4=O)cn3)ncc2F)cc2c1nc(C)n2C(C)C.
What is the InChIKey of 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one?
The InChIKey is XMEWSKPCRTXKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O4S/c1-16(2)37-17(3)31-25-21(37)12-20(32-26(25)41-4)24-19(28)14-30-27(34-24)33-22-7-6-18(13-29-22)36-9-8-35(15-23(36)38)10-11-42(5,39)40/h6-7,12-14,16H,8-11,15H2,1-5H3,(H,29,30,33,34).
What are the key properties of 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one?
1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one has a molecular weight of 597.68 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-4-(2-methylsulfonylethyl)piperazin-2-one is sourced from PubChem (CID 155282350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).