2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile

C31H30ClFN6O2 — CID 167423366

IUPAC2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3cccc(O[C@@H](C)c4ccccc4F)c3C#N)n2)ccc1C1CCNCC1
InChIInChI=1S/C31H30ClFN6O2/c1-19(22-6-3-4-7-26(22)33)41-28-9-5-8-27(24(28)17-34)38-30-25(32)18-36-31(39-30)37-21-10-11-23(29(16-21)40-2)20-12-14-35-15-13-20/h3-11,16,18-20,35H,12-15H2,1-2H3,(H2,36,37,38,39)/t19-/m0/s1
InChIKeyJJSPBPBARDABOZ-IBGZPJMESA-N
MW573.07 g/mol
LogP7.24
Rot. Bonds9

About 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile

2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile (PubChem CID 167423366) has the molecular formula C31H30ClFN6O2 and a molecular weight of 573.07 g/mol. Its IUPAC name is 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile
PubChem CID167423366
Molecular FormulaC31H30ClFN6O2
Molecular Weight573.07 g/mol
Exact Mass572.21
IUPAC Name2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile
SMILESCOc1cc(Nc2ncc(Cl)c(Nc3cccc(O[C@@H](C)c4ccccc4F)c3C#N)n2)ccc1C1CCNCC1
InChIInChI=1S/C31H30ClFN6O2/c1-19(22-6-3-4-7-26(22)33)41-28-9-5-8-27(24(28)17-34)38-30-25(32)18-36-31(39-30)37-21-10-11-23(29(16-21)40-2)20-12-14-35-15-13-20/h3-11,16,18-20,35H,12-15H2,1-2H3,(H2,36,37,38,39)/t19-/m0/s1
InChIKeyJJSPBPBARDABOZ-IBGZPJMESA-N
XLogP7.24
TPSA104.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
CID 156817889
2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile
CID 167423362
3-(2,6-dichlorophenyl)-7-(3-methoxy-4-piperidin-4-ylanilino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521592
5-chloro-2-N-(2-methoxy-5-methyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonyl-3-pyridinyl)pyrimidine-2,4-diamine
CID 135320645
5-chloro-4-N-(2-cyclobutylsulfonylphenyl)-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 71764055
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
5-fluoro-4-N-(2-methoxyphenyl)-2-N-(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 17311136
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-(4-piperidin-4-ylnaphthalen-1-yl)pyrimidine-2,4-diamine
CID 58257121
N-(3-methoxy-4-pyrrolidin-3-ylphenyl)-5-phenyl-1H-1,2,4-triazol-3-amine
CID 134589301

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile?
The IUPAC name of 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile (CID 167423366) is 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile.
What is the SMILES notation for 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile?
The canonical SMILES for 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile is COc1cc(Nc2ncc(Cl)c(Nc3cccc(O[C@@H](C)c4ccccc4F)c3C#N)n2)ccc1C1CCNCC1.
What is the InChIKey of 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile?
The InChIKey is JJSPBPBARDABOZ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClFN6O2/c1-19(22-6-3-4-7-26(22)33)41-28-9-5-8-27(24(28)17-34)38-30-25(32)18-36-31(39-30)37-21-10-11-23(29(16-21)40-2)20-12-14-35-15-13-20/h3-11,16,18-20,35H,12-15H2,1-2H3,(H2,36,37,38,39)/t19-/m0/s1.
What are the key properties of 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile?
2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile has a molecular weight of 573.07 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile is sourced from PubChem (CID 167423366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).