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

C46H54N12O7S2 — CID 158516712

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

N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 158516712) has the molecular formula C46H54N12O7S2 and a molecular weight of 951.15 g/mol. Its IUPAC name is N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid
• PubChem CID: 158516712
• Molecular Formula: C46H54N12O7S2
• Molecular Weight: 951.15 g/mol
• Exact Mass: 950.37
• IUPAC Name: N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C#N)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3)nn2c(C#N)c1C
• InChI: InChI=1S/C23H26N6O3S.C14H17N5.C9H11NO4S/c1-14-8-9-18(27-33(4,31)32)17(11-14)23(30)28-10-6-5-7-20(28)19-12-22-25-16(3)15(2)21(13-24)29(22)26-19;1-9-10(2)17-14-7-12(11-5-3-4-6-16-11)18-19(14)13(9)8-15;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h8-9,11-12,20,27H,5-7,10H2,1-4H3;7,11,16H,3-6H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t20-;11-;/m00./s1
• InChIKey: HLSGEONLDVGBHQ-UBTXZFNXSA-N
• XLogP: 6.36
• TPSA: 269.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.15
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid (CID 158516712) is N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid.

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

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

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

The InChIKey is HLSGEONLDVGBHQ-UBTXZFNXSA-N. The full InChI is InChI=1S/C23H26N6O3S.C14H17N5.C9H11NO4S/c1-14-8-9-18(27-33(4,31)32)17(11-14)23(30)28-10-6-5-7-20(28)19-12-22-25-16(3)15(2)21(13-24)29(22)26-19;1-9-10(2)17-14-7-12(11-5-3-4-6-16-11)18-19(14)13(9)8-15;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h8-9,11-12,20,27H,5-7,10H2,1-4H3;7,11,16H,3-6H2,1-2H3;3-5,10H,1-2H3,(H,11,12)/t20-;11-;/m00./s1.

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

N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 951.15 g/mol, XLogP of 6.36, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-(7-cyano-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-7-carbonitrile;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 158516712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).