2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C44H50Cl2N10O3 — CID 158010938

About 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 158010938) has the molecular formula C44H50Cl2N10O3 and a molecular weight of 837.86 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 158010938
• Molecular Formula: C44H50Cl2N10O3
• Molecular Weight: 837.86 g/mol
• Exact Mass: 836.34
• IUPAC Name: 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)nn12.Nc1ccc(Cl)cc1C(=O)O
• InChI: InChI=1S/C22H24ClN5O.C15H20N4.C7H6ClNO2/c1-13-10-18(14-5-6-14)25-21-12-19(26-28(13)21)20-4-2-3-9-27(20)22(29)16-11-15(23)7-8-17(16)24;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;8-4-1-2-6(9)5(3-4)7(10)11/h7-8,10-12,14,20H,2-6,9,24H2,1H3;8-9,11-12,16H,2-7H2,1H3;1-3H,9H2,(H,10,11)/t20-;12-;/m00./s1
• InChIKey: FEWJEXPVUMDLOQ-DSHWMIDTSA-N
• XLogP: 8.87
• TPSA: 182.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.86
LogP ≤ 5	8.87
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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 158010938) is 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3)nn12.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)nn12.Nc1ccc(Cl)cc1C(=O)O.

What is the InChIKey of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is FEWJEXPVUMDLOQ-DSHWMIDTSA-N. The full InChI is InChI=1S/C22H24ClN5O.C15H20N4.C7H6ClNO2/c1-13-10-18(14-5-6-14)25-21-12-19(26-28(13)21)20-4-2-3-9-27(20)22(29)16-11-15(23)7-8-17(16)24;1-10-8-13(11-5-6-11)17-15-9-14(18-19(10)15)12-4-2-3-7-16-12;8-4-1-2-6(9)5(3-4)7(10)11/h7-8,10-12,14,20H,2-6,9,24H2,1H3;8-9,11-12,16H,2-7H2,1H3;1-3H,9H2,(H,10,11)/t20-;12-;/m00./s1.

What are the key properties of 2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?

2-amino-5-chlorobenzoic acid;(2-amino-5-chlorophenyl)-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 837.86 g/mol, XLogP of 8.87, 6 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-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158010938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).