tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

C113H144Cl2F3N29O10 — CID 158155068

About tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (PubChem CID 158155068) has the molecular formula C113H144Cl2F3N29O10 and a molecular weight of 2196.49 g/mol. Its IUPAC name is tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• PubChem CID: 158155068
• Molecular Formula: C113H144Cl2F3N29O10
• Molecular Weight: 2196.49 g/mol
• Exact Mass: 2194.10
• IUPAC Name: tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCCC3)n2n1.CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2n1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(C)cc(C)n4)nn3cc2C)C1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(C(F)(F)F)n4)nn3cc2C)C1
• InChI: InChI=1S/C34H45ClN8O5.C30H38ClN7O3.C25H33N7O.C24H28F3N7O/c1-22(2)47-32(45)36-25-11-10-23(35)19-24(25)31(44)42-14-7-6-9-27(42)26-20-29-37-28(39-12-8-13-39)21-30(43(29)38-26)40-15-17-41(18-16-40)33(46)48-34(3,4)5;1-20(2)41-30(40)32-23-11-10-21(31)17-22(23)29(39)37-16-7-4-9-25(37)24-18-27-33-26(35-14-8-15-35)19-28(38(27)34-24)36-12-5-3-6-13-36;1-16-11-18(3)27-21(12-16)25(33)31-9-6-5-7-22(31)20-13-23-28-24(17(2)14-32(23)29-20)30-10-8-19(15-30)26-4;1-15-13-34-21(30-22(15)32-11-9-16(14-32)28-2)12-18(31-34)19-7-3-4-10-33(19)23(35)17-6-5-8-20(29-17)24(25,26)27/h10-11,19-22,27H,6-9,12-18H2,1-5H3,(H,36,45);10-11,17-20,25H,3-9,12-16H2,1-2H3,(H,32,40);11-14,19,22,26H,5-10,15H2,1-4H3;5-6,8,12-13,16,19,28H,3-4,7,9-11,14H2,1-2H3/t27-;25-;19-,22-;16-,19-/m0000/s1
• InChIKey: FVOQMBVNTHORLI-PRSYLQNPSA-N
• XLogP: 18.71
• TPSA: 377.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.49
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The IUPAC name of tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (CID 158155068) is tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

What is the SMILES notation for tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The canonical SMILES for tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCCCC3)n2n1.CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2n1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(C)cc(C)n4)nn3cc2C)C1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc(C(F)(F)F)n4)nn3cc2C)C1.

What is the InChIKey of tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The InChIKey is FVOQMBVNTHORLI-PRSYLQNPSA-N. The full InChI is InChI=1S/C34H45ClN8O5.C30H38ClN7O3.C25H33N7O.C24H28F3N7O/c1-22(2)47-32(45)36-25-11-10-23(35)19-24(25)31(44)42-14-7-6-9-27(42)26-20-29-37-28(39-12-8-13-39)21-30(43(29)38-26)40-15-17-41(18-16-40)33(46)48-34(3,4)5;1-20(2)41-30(40)32-23-11-10-21(31)17-22(23)29(39)37-16-7-4-9-25(37)24-18-27-33-26(35-14-8-15-35)19-28(38(27)34-24)36-12-5-3-6-13-36;1-16-11-18(3)27-21(12-16)25(33)31-9-6-5-7-22(31)20-13-23-28-24(17(2)14-32(23)29-20)30-10-8-19(15-30)26-4;1-15-13-34-21(30-22(15)32-11-9-16(14-32)28-2)12-18(31-34)19-7-3-4-10-33(19)23(35)17-6-5-8-20(29-17)24(25,26)27/h10-11,19-22,27H,6-9,12-18H2,1-5H3,(H,36,45);10-11,17-20,25H,3-9,12-16H2,1-2H3,(H,32,40);11-14,19,22,26H,5-10,15H2,1-4H3;5-6,8,12-13,16,19,28H,3-4,7,9-11,14H2,1-2H3/t27-;25-;19-,22-;16-,19-/m0000/s1.

What are the key properties of tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate has a molecular weight of 2196.49 g/mol, XLogP of 18.71, 20 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(azetidin-1-yl)-2-[(2S)-1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate;(4,6-dimethyl-2-pyridinyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone;propan-2-yl N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 158155068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).