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

C46H62N12O7S2 — CID 158522496

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

N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158522496) has the molecular formula C46H62N12O7S2 and a molecular weight of 959.21 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 158522496
• Molecular Formula: C46H62N12O7S2
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.43
• IUPAC Name: N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3)nn12.CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1
• InChI: InChI=1S/C23H30N6O3S.C14H21N5.C9H11NO4S/c1-14-9-10-18(27-33(5,31)32)17(12-14)23(30)28-11-7-6-8-20(28)19-13-21-25-16(3)15(2)22(24-4)29(21)26-19;1-9-10(2)17-13-8-12(11-6-4-5-7-16-11)18-19(13)14(9)15-3;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h9-10,12-13,20,24,27H,6-8,11H2,1-5H3;8,11,15-16H,4-7H2,1-3H3;3-5,10H,1-2H3,(H,11,12)/t20-;11-;/m00./s1
• InChIKey: HMJQRWDVLGPGPR-UBTXZFNXSA-N
• XLogP: 6.70
• TPSA: 246.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 158522496) is N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

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

The canonical SMILES for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3)nn12.CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.

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

The InChIKey is HMJQRWDVLGPGPR-UBTXZFNXSA-N. The full InChI is InChI=1S/C23H30N6O3S.C14H21N5.C9H11NO4S/c1-14-9-10-18(27-33(5,31)32)17(12-14)23(30)28-11-7-6-8-20(28)19-13-21-25-16(3)15(2)22(24-4)29(21)26-19;1-9-10(2)17-13-8-12(11-6-4-5-7-16-11)18-19(13)14(9)15-3;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h9-10,12-13,20,24,27H,6-8,11H2,1-5H3;8,11,15-16H,4-7H2,1-3H3;3-5,10H,1-2H3,(H,11,12)/t20-;11-;/m00./s1.

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

N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 959.21 g/mol, XLogP of 6.70, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;N,5,6-trimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158522496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).