4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile

C62H73Cl2N15O8S — CID 167591354

About 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile

4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile (PubChem CID 167591354) has the molecular formula C62H73Cl2N15O8S and a molecular weight of 1259.34 g/mol. Its IUPAC name is 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile
• PubChem CID: 167591354
• Molecular Formula: C62H73Cl2N15O8S
• Molecular Weight: 1259.34 g/mol
• Exact Mass: 1257.49
• IUPAC Name: 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile
• SMILES: CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)C)CC4)c3)ncc2Cl)cc1.Cc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1.NO
• InChI: InChI=1S/C28H32ClN7O2.C24H27ClN6O3.C10H11NO2S.H3NO/c1-18(14-30)13-24(37)19-5-7-20(8-6-19)25-23(29)16-31-27(34-25)33-21-15-32-36(17-21)22-9-11-35(12-10-22)26(38)28(2,3)4;1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33;1-8-3-5-10(6-4-8)14(12,13)9(2)7-11;1-2/h5-8,15-18,22H,9-13H2,1-4H3,(H,31,33,34);4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29);3-6,9H,1-2H3;2H,1H2/t18-;;9-;/m1.0./s1
• InChIKey: IMBJDKQOQJEBRK-VBFLYHIISA-N
• XLogP: 11.34
• TPSA: 334.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.34
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile?

The IUPAC name of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile (CID 167591354) is 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile.

What is the SMILES notation for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile?

The canonical SMILES for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile is CC(C)(C)C(=O)N1CCC(n2cc(Nc3ncc(Cl)c(-c4ccc(C(=O)O)cc4)n3)cn2)CC1.C[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)C(C)(C)C)CC4)c3)ncc2Cl)cc1.Cc1ccc(S(=O)(=O)[C@@H](C)C#N)cc1.NO.

What is the InChIKey of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile?

The InChIKey is IMBJDKQOQJEBRK-VBFLYHIISA-N. The full InChI is InChI=1S/C28H32ClN7O2.C24H27ClN6O3.C10H11NO2S.H3NO/c1-18(14-30)13-24(37)19-5-7-20(8-6-19)25-23(29)16-31-27(34-25)33-21-15-32-36(17-21)22-9-11-35(12-10-22)26(38)28(2,3)4;1-24(2,3)22(34)30-10-8-18(9-11-30)31-14-17(12-27-31)28-23-26-13-19(25)20(29-23)15-4-6-16(7-5-15)21(32)33;1-8-3-5-10(6-4-8)14(12,13)9(2)7-11;1-2/h5-8,15-18,22H,9-13H2,1-4H3,(H,31,33,34);4-7,12-14,18H,8-11H2,1-3H3,(H,32,33)(H,26,28,29);3-6,9H,1-2H3;2H,1H2/t18-;;9-;/m1.0./s1.

What are the key properties of 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile?

4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile has a molecular weight of 1259.34 g/mol, XLogP of 11.34, 14 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;(2R)-4-[4-[5-chloro-2-[[1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile;hydroxylamine;(2S)-2-(4-methylphenyl)sulfonylpropanenitrile is sourced from PubChem (CID 167591354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).