2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C60H80Cl2N16O7 — CID 157455677

About 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 157455677) has the molecular formula C60H80Cl2N16O7 and a molecular weight of 1208.31 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• PubChem CID: 157455677
• Molecular Formula: C60H80Cl2N16O7
• Molecular Weight: 1208.31 g/mol
• Exact Mass: 1206.58
• IUPAC Name: 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4)nn23)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4N)nn23)CC1.Nc1ccc(Cl)cc1C(=O)O
• InChI: InChI=1S/C30H39ClN8O3.C23H35N7O2.C7H6ClNO2/c1-30(2,3)42-29(41)37-15-13-36(14-16-37)27-19-25(35-10-6-11-35)33-26-18-23(34-39(26)27)24-7-4-5-12-38(24)28(40)21-17-20(31)8-9-22(21)32;1-23(2,3)32-22(31)29-13-11-28(12-14-29)21-16-19(27-9-6-10-27)25-20-15-18(26-30(20)21)17-7-4-5-8-24-17;8-4-1-2-6(9)5(3-4)7(10)11/h8-9,17-19,24H,4-7,10-16,32H2,1-3H3;15-17,24H,4-14H2,1-3H3;1-3H,9H2,(H,10,11)/t24-;17-;/m00./s1
• InChIKey: BTIDOQZHGVONRX-ULURAOOJSA-N
• XLogP: 9.03
• TPSA: 254.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1208.31
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The IUPAC name of 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 157455677) is 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4)nn23)CC1.CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4N)nn23)CC1.Nc1ccc(Cl)cc1C(=O)O.

What is the InChIKey of 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The InChIKey is BTIDOQZHGVONRX-ULURAOOJSA-N. The full InChI is InChI=1S/C30H39ClN8O3.C23H35N7O2.C7H6ClNO2/c1-30(2,3)42-29(41)37-15-13-36(14-16-37)27-19-25(35-10-6-11-35)33-26-18-23(34-39(26)27)24-7-4-5-12-38(24)28(40)21-17-20(31)8-9-22(21)32;1-23(2,3)32-22(31)29-13-11-28(12-14-29)21-16-19(27-9-6-10-27)25-20-15-18(26-30(20)21)17-7-4-5-8-24-17;8-4-1-2-6(9)5(3-4)7(10)11/h8-9,17-19,24H,4-7,10-16,32H2,1-3H3;15-17,24H,4-14H2,1-3H3;1-3H,9H2,(H,10,11)/t24-;17-;/m00./s1.

What are the key properties of 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 1208.31 g/mol, XLogP of 9.03, 8 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-chlorobenzoic acid;tert-butyl 4-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 157455677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).