2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

C56H74Cl2N14O7 — CID 159190863

About 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 159190863) has the molecular formula C56H74Cl2N14O7 and a molecular weight of 1126.20 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 159190863
• Molecular Formula: C56H74Cl2N14O7
• Molecular Weight: 1126.20 g/mol
• Exact Mass: 1124.52
• IUPAC Name: 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• SMILES: Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Nc1ccc(Cl)cc1C(=O)O
• InChI: InChI=1S/C28H36ClN7O3.C21H32N6O2.C7H6ClNO2/c1-17-15-36-24(32-25(17)34-12-10-19(16-34)31-27(38)39-28(2,3)4)14-22(33-36)23-7-5-6-11-35(23)26(37)20-13-18(29)8-9-21(20)30;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;8-4-1-2-6(9)5(3-4)7(10)11/h8-9,13-15,19,23H,5-7,10-12,16,30H2,1-4H3,(H,31,38);11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);1-3H,9H2,(H,10,11)/t19-,23-;15-,16-;/m00./s1
• InChIKey: KOBMFTWMLHHDHI-APXVTHPBSA-N
• XLogP: 9.32
• TPSA: 265.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1126.20
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (CID 159190863) is 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3N)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.Nc1ccc(Cl)cc1C(=O)O.

What is the InChIKey of 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is KOBMFTWMLHHDHI-APXVTHPBSA-N. The full InChI is InChI=1S/C28H36ClN7O3.C21H32N6O2.C7H6ClNO2/c1-17-15-36-24(32-25(17)34-12-10-19(16-34)31-27(38)39-28(2,3)4)14-22(33-36)23-7-5-6-11-35(23)26(37)20-13-18(29)8-9-21(20)30;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;8-4-1-2-6(9)5(3-4)7(10)11/h8-9,13-15,19,23H,5-7,10-12,16,30H2,1-4H3,(H,31,38);11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);1-3H,9H2,(H,10,11)/t19-,23-;15-,16-;/m00./s1.

What are the key properties of 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 1126.20 g/mol, XLogP of 9.32, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chlorobenzoic acid;tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 159190863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).