3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

C26H22Cl2N8O — CID 178013073

IUPAC3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESCN[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnn(-c5ccc(C#N)cc5Cl)c4)n3)cc2)C(=O)C1
InChIInChI=1S/C26H22Cl2N8O/c1-30-19-8-9-35(24(37)11-19)20-5-3-18(4-6-20)33-26-31-14-22(28)25(34-26)17-13-32-36(15-17)23-7-2-16(12-29)10-21(23)27/h2-7,10,13-15,19,30H,8-9,11H2,1H3,(H,31,33,34)/t19-/m0/s1
InChIKeyZUGCEZHFSNQJIH-IBGZPJMESA-N
MW533.42 g/mol
LogP4.97
Rot. Bonds6

About 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 178013073) has the molecular formula C26H22Cl2N8O and a molecular weight of 533.42 g/mol. Its IUPAC name is 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID178013073
Molecular FormulaC26H22Cl2N8O
Molecular Weight533.42 g/mol
Exact Mass532.13
IUPAC Name3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESCN[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnn(-c5ccc(C#N)cc5Cl)c4)n3)cc2)C(=O)C1
InChIInChI=1S/C26H22Cl2N8O/c1-30-19-8-9-35(24(37)11-19)20-5-3-18(4-6-20)33-26-31-14-22(28)25(34-26)17-13-32-36(15-17)23-7-2-16(12-29)10-21(23)27/h2-7,10,13-15,19,30H,8-9,11H2,1H3,(H,31,33,34)/t19-/m0/s1
InChIKeyZUGCEZHFSNQJIH-IBGZPJMESA-N
XLogP4.97
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013160
3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013083
3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile
CID 178013097
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
CID 117078761
4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 155688622
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxybenzonitrile
CID 71713178
4-[4-[[5-chloro-4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]morpholin-3-one
CID 178013183
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 155688735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (CID 178013073) is 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is CN[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cnn(-c5ccc(C#N)cc5Cl)c4)n3)cc2)C(=O)C1.
What is the InChIKey of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is ZUGCEZHFSNQJIH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H22Cl2N8O/c1-30-19-8-9-35(24(37)11-19)20-5-3-18(4-6-20)33-26-31-14-22(28)25(34-26)17-13-32-36(15-17)23-7-2-16(12-29)10-21(23)27/h2-7,10,13-15,19,30H,8-9,11H2,1H3,(H,31,33,34)/t19-/m0/s1.
What are the key properties of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 533.42 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 178013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).