tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C49H64N10O9S2 — CID 159940263

About tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159940263) has the molecular formula C49H64N10O9S2 and a molecular weight of 1001.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 159940263
• Molecular Formula: C49H64N10O9S2
• Molecular Weight: 1001.25 g/mol
• Exact Mass: 1000.43
• IUPAC Name: tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccccc1C(=O)O.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(C)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C
• InChI: InChI=1S/C22H27N5O3S.C19H28N4O2.C8H9NO4S/c1-14-15(2)23-21-13-19(24-27(21)16(14)3)20-11-7-8-12-26(20)22(28)17-9-5-6-10-18(17)25-31(4,29)30;1-12-13(2)20-17-11-15(21-23(17)14(12)3)16-9-7-8-10-22(16)18(24)25-19(4,5)6;1-14(12,13)9-7-5-3-2-4-6(7)8(10)11/h5-6,9-10,13,20,25H,7-8,11-12H2,1-4H3;11,16H,7-10H2,1-6H3;2-5,9H,1H3,(H,10,11)/t20-;16-;/m00./s1
• InChIKey: OAUAZYGRBFENAT-MMNYYIRNSA-N
• XLogP: 8.27
• TPSA: 239.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.25
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159940263) is tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1C(=O)O.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(C)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C.

What is the InChIKey of tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is OAUAZYGRBFENAT-MMNYYIRNSA-N. The full InChI is InChI=1S/C22H27N5O3S.C19H28N4O2.C8H9NO4S/c1-14-15(2)23-21-13-19(24-27(21)16(14)3)20-11-7-8-12-26(20)22(28)17-9-5-6-10-18(17)25-31(4,29)30;1-12-13(2)20-17-11-15(21-23(17)14(12)3)16-9-7-8-10-22(16)18(24)25-19(4,5)6;1-14(12,13)9-7-5-3-2-4-6(7)8(10)11/h5-6,9-10,13,20,25H,7-8,11-12H2,1-4H3;11,16H,7-10H2,1-6H3;2-5,9H,1H3,(H,10,11)/t20-;16-;/m00./s1.

What are the key properties of tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1001.25 g/mol, XLogP of 8.27, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;2-(methanesulfonamido)benzoic acid;N-[2-[(2S)-2-(5,6,7-trimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159940263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).