tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride

C49H65ClN10O9S2 — CID 157267508

About tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride

tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride (PubChem CID 157267508) has the molecular formula C49H65ClN10O9S2 and a molecular weight of 1037.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
• PubChem CID: 157267508
• Molecular Formula: C49H65ClN10O9S2
• Molecular Weight: 1037.71 g/mol
• Exact Mass: 1036.41
• IUPAC Name: tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
• SMILES: Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2nc1C.Cl
• InChI: InChI=1S/C22H27N5O3S.C18H26N4O2.C9H11NO4S.ClH/c1-14-8-9-18(25-31(4,29)30)17(11-14)22(28)26-10-6-5-7-20(26)19-12-21-23-16(3)15(2)13-27(21)24-19;1-12-11-22-16(19-13(12)2)10-14(20-22)15-8-6-7-9-21(15)17(23)24-18(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h8-9,11-13,20,25H,5-7,10H2,1-4H3;10-11,15H,6-9H2,1-5H3;3-5,10H,1-2H3,(H,11,12);1H/t20-;15-;;/m00../s1
• InChIKey: NJFKFOGDDPINQY-HZJPGGIJSA-N
• XLogP: 8.69
• TPSA: 239.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.71
LogP ≤ 5	8.69
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-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?

The IUPAC name of tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride (CID 157267508) is tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride.

What is the SMILES notation for tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?

The canonical SMILES for tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)OC(C)(C)C)cc2nc1C.Cl.

What is the InChIKey of tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?

The InChIKey is NJFKFOGDDPINQY-HZJPGGIJSA-N. The full InChI is InChI=1S/C22H27N5O3S.C18H26N4O2.C9H11NO4S.ClH/c1-14-8-9-18(25-31(4,29)30)17(11-14)22(28)26-10-6-5-7-20(26)19-12-21-23-16(3)15(2)13-27(21)24-19;1-12-11-22-16(19-13(12)2)10-14(20-22)15-8-6-7-9-21(15)17(23)24-18(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h8-9,11-13,20,25H,5-7,10H2,1-4H3;10-11,15H,6-9H2,1-5H3;3-5,10H,1-2H3,(H,11,12);1H/t20-;15-;;/m00../s1.

What are the key properties of tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride?

tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride has a molecular weight of 1037.71 g/mol, XLogP of 8.69, 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-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 157267508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).