N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide

C26H34N6O3S — CID 118885553

About N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide

N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide (PubChem CID 118885553) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
• PubChem CID: 118885553
• Molecular Formula: C26H34N6O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.24
• IUPAC Name: N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)[C@H](NS(C)(=O)=O)c3ccccc3)cc2nc1N1CC[C@H](C)C1
• InChI: InChI=1S/C26H34N6O3S/c1-18-12-14-30(16-18)25-19(2)17-32-23(27-25)15-21(28-32)22-11-7-8-13-31(22)26(33)24(29-36(3,34)35)20-9-5-4-6-10-20/h4-6,9-10,15,17-18,22,24,29H,7-8,11-14,16H2,1-3H3/t18-,22-,24+/m0/s1
• InChIKey: SOCLAKWWICPAFO-JKFKMHIGSA-N
• XLogP: 3.23
• TPSA: 99.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide?

The IUPAC name of N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide (CID 118885553) is N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide.

What is the SMILES notation for N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide?

The canonical SMILES for N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)[C@H](NS(C)(=O)=O)c3ccccc3)cc2nc1N1CC[C@H](C)C1.

What is the InChIKey of N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide?

The InChIKey is SOCLAKWWICPAFO-JKFKMHIGSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-18-12-14-30(16-18)25-19(2)17-32-23(27-25)15-21(28-32)22-11-7-8-13-31(22)26(33)24(29-36(3,34)35)20-9-5-4-6-10-20/h4-6,9-10,15,17-18,22,24,29H,7-8,11-14,16H2,1-3H3/t18-,22-,24+/m0/s1.

What are the key properties of N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide?

N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-2-oxo-1-phenylethyl]methanesulfonamide is sourced from PubChem (CID 118885553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).