2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C38H40Cl4N10O3 — CID 158487799

About 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 158487799) has the molecular formula C38H40Cl4N10O3 and a molecular weight of 826.62 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 158487799
• Molecular Formula: C38H40Cl4N10O3
• Molecular Weight: 826.62 g/mol
• Exact Mass: 824.20
• IUPAC Name: 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1Cl.Nc1ccc(Cl)cc1C(=O)O
• InChI: InChI=1S/C19H19Cl2N5O.C12H15ClN4.C7H6ClNO2/c1-11-10-26-17(23-18(11)21)9-15(24-26)16-4-2-3-7-25(16)19(27)13-8-12(20)5-6-14(13)22;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11/h5-6,8-10,16H,2-4,7,22H2,1H3;6-7,9,14H,2-5H2,1H3;1-3H,9H2,(H,10,11)/t16-;9-;/m00./s1
• InChIKey: HIHVJJOLEVHGKD-GBNWXFTMSA-N
• XLogP: 8.42
• TPSA: 182.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.62
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 158487799) is 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1Cl.Nc1ccc(Cl)cc1C(=O)O.

What is the InChIKey of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is HIHVJJOLEVHGKD-GBNWXFTMSA-N. The full InChI is InChI=1S/C19H19Cl2N5O.C12H15ClN4.C7H6ClNO2/c1-11-10-26-17(23-18(11)21)9-15(24-26)16-4-2-3-7-25(16)19(27)13-8-12(20)5-6-14(13)22;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11/h5-6,8-10,16H,2-4,7,22H2,1H3;6-7,9,14H,2-5H2,1H3;1-3H,9H2,(H,10,11)/t16-;9-;/m00./s1.

What are the key properties of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 826.62 g/mol, XLogP of 8.42, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158487799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).