N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C104H127ClF3N23O11S3 — CID 157184726

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 157184726) has the molecular formula C104H127ClF3N23O11S3 and a molecular weight of 2063.96 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 157184726
• Molecular Formula: C104H127ClF3N23O11S3
• Molecular Weight: 2063.96 g/mol
• Exact Mass: 2061.89
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: CC1CN(c2cc(N3CC(O)C3)n3cc([C@@H]4CCCCN4C(=O)c4ccccc4C(F)(F)F)cc3n2)C1.CCN1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)cc1C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1
• InChI: InChI=1S/C28H37ClN8O3S.C27H30F3N5O2.C25H31N5O3S.C24H29N5O3S/c1-3-33-13-15-35(16-14-33)27-19-25(34-10-6-11-34)30-26-18-23(31-37(26)27)24-7-4-5-12-36(24)28(38)21-17-20(29)8-9-22(21)32-41(2,39)40;1-17-12-32(13-17)23-11-25(33-15-19(36)16-33)35-14-18(10-24(35)31-23)22-8-4-5-9-34(22)26(37)20-6-2-3-7-21(20)27(28,29)30;1-15-11-19(21(12-16(15)2)28-34(4,32)33)25(31)29-10-6-5-7-23(29)22-14-24-26-20(18-8-9-18)13-17(3)30(24)27-22;1-15-7-10-19(27-33(3,31)32)18(12-15)24(30)28-11-5-4-6-22(28)21-14-23-25-20(17-8-9-17)13-16(2)29(23)26-21/h8-9,17-19,24,32H,3-7,10-16H2,1-2H3;2-3,6-7,10-11,14,17,19,22,36H,4-5,8-9,12-13,15-16H2,1H3;11-14,18,23,28H,5-10H2,1-4H3;7,10,12-14,17,22,27H,4-6,8-9,11H2,1-3H3/t24-;22-;23-;22-/m0000/s1
• InChIKey: AOZGNVCYIPNHTB-ZCLYOAGDSA-N
• XLogP: 16.06
• TPSA: 364.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.96
LogP ≤ 5	16.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 157184726) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is CC1CN(c2cc(N3CC(O)C3)n3cc([C@@H]4CCCCN4C(=O)c4ccccc4C(F)(F)F)cc3n2)C1.CCN1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.Cc1cc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)cc1C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

The InChIKey is AOZGNVCYIPNHTB-ZCLYOAGDSA-N. The full InChI is InChI=1S/C28H37ClN8O3S.C27H30F3N5O2.C25H31N5O3S.C24H29N5O3S/c1-3-33-13-15-35(16-14-33)27-19-25(34-10-6-11-34)30-26-18-23(31-37(26)27)24-7-4-5-12-36(24)28(38)21-17-20(29)8-9-22(21)32-41(2,39)40;1-17-12-32(13-17)23-11-25(33-15-19(36)16-33)35-14-18(10-24(35)31-23)22-8-4-5-9-34(22)26(37)20-6-2-3-7-21(20)27(28,29)30;1-15-11-19(21(12-16(15)2)28-34(4,32)33)25(31)29-10-6-5-7-23(29)22-14-24-26-20(18-8-9-18)13-17(3)30(24)27-22;1-15-7-10-19(27-33(3,31)32)18(12-15)24(30)28-11-5-4-6-22(28)21-14-23-25-20(17-8-9-17)13-16(2)29(23)26-21/h8-9,17-19,24,32H,3-7,10-16H2,1-2H3;2-3,6-7,10-11,14,17,19,22,36H,4-5,8-9,12-13,15-16H2,1H3;11-14,18,23,28H,5-10H2,1-4H3;7,10,12-14,17,22,27H,4-6,8-9,11H2,1-3H3/t24-;22-;23-;22-/m0000/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 2063.96 g/mol, XLogP of 16.06, 21 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4,5-dimethylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[(2S)-2-[4-(3-hydroxyazetidin-1-yl)-2-(3-methylazetidin-1-yl)pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 157184726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).