5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid

C55H78N12O7S2 — CID 162153846

About 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid

5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 162153846) has the molecular formula C55H78N12O7S2 and a molecular weight of 1083.44 g/mol. Its IUPAC name is 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
• PubChem CID: 162153846
• Molecular Formula: C55H78N12O7S2
• Molecular Weight: 1083.44 g/mol
• Exact Mass: 1082.56
• IUPAC Name: 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
• SMILES: C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(N4CCCCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCCC2)c1C
• InChI: InChI=1S/C27H36N6O3S.C18H27N5.C9H11NO4S.CH4/c1-18-11-12-22(30-37(4,35)36)21(16-18)27(34)32-15-9-6-10-24(32)23-17-25-28-20(3)19(2)26(33(25)29-23)31-13-7-5-8-14-31;1-13-14(2)20-17-12-16(15-8-4-5-9-19-15)21-23(17)18(13)22-10-6-3-7-11-22;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h11-12,16-17,24,30H,5-10,13-15H2,1-4H3;12,15,19H,3-11H2,1-2H3;3-5,10H,1-2H3,(H,11,12);1H4/t24-;15-;;/m00../s1
• InChIKey: ZLOGENMGCDEBBR-AVTYKLBBSA-N
• XLogP: 9.24
• TPSA: 228.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.44
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?

The IUPAC name of 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid (CID 162153846) is 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid.

What is the SMILES notation for 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?

The canonical SMILES for 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid is C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(N4CCCCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCCC2)c1C.

What is the InChIKey of 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?

The InChIKey is ZLOGENMGCDEBBR-AVTYKLBBSA-N. The full InChI is InChI=1S/C27H36N6O3S.C18H27N5.C9H11NO4S.CH4/c1-18-11-12-22(30-37(4,35)36)21(16-18)27(34)32-15-9-6-10-24(32)23-17-25-28-20(3)19(2)26(33(25)29-23)31-13-7-5-8-14-31;1-13-14(2)20-17-12-16(15-8-4-5-9-19-15)21-23(17)18(13)22-10-6-3-7-11-22;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h11-12,16-17,24,30H,5-10,13-15H2,1-4H3;12,15,19H,3-11H2,1-2H3;3-5,10H,1-2H3,(H,11,12);1H4/t24-;15-;;/m00../s1.

What are the key properties of 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?

5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1083.44 g/mol, XLogP of 9.24, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 162153846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).