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

C52H70N12O7S2 — CID 158580500

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

5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 158580500) has the molecular formula C52H70N12O7S2 and a molecular weight of 1039.34 g/mol. Its IUPAC name is 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
• PubChem CID: 158580500
• Molecular Formula: C52H70N12O7S2
• Molecular Weight: 1039.34 g/mol
• Exact Mass: 1038.49
• IUPAC Name: 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(N4CCCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCC2)c1C
• InChI: InChI=1S/C26H34N6O3S.C17H25N5.C9H11NO4S/c1-17-10-11-21(29-36(4,34)35)20(15-17)26(33)31-14-6-5-9-23(31)22-16-24-27-19(3)18(2)25(32(24)28-22)30-12-7-8-13-30;1-12-13(2)19-16-11-15(14-7-3-4-8-18-14)20-22(16)17(12)21-9-5-6-10-21;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h10-11,15-16,23,29H,5-9,12-14H2,1-4H3;11,14,18H,3-10H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t23-;14-;/m00./s1
• InChIKey: HTESNVMANRDMOB-FQJMDOGSSA-N
• XLogP: 7.82
• TPSA: 228.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.34
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid (CID 158580500) is 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid.

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

The canonical SMILES for 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(N4CCCC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCC2)c1C.

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

The InChIKey is HTESNVMANRDMOB-FQJMDOGSSA-N. The full InChI is InChI=1S/C26H34N6O3S.C17H25N5.C9H11NO4S/c1-17-10-11-21(29-36(4,34)35)20(15-17)26(33)31-14-6-5-9-23(31)22-16-24-27-19(3)18(2)25(32(24)28-22)30-12-7-8-13-30;1-12-13(2)19-16-11-15(14-7-3-4-8-18-14)20-22(16)17(12)21-9-5-6-10-21;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h10-11,15-16,23,29H,5-9,12-14H2,1-4H3;11,14,18H,3-10H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t23-;14-;/m00./s1.

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

5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1039.34 g/mol, XLogP of 7.82, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-2-[(2S)-piperidin-2-yl]-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;N-[2-[(2S)-2-(5,6-dimethyl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 158580500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).