N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C25H31ClN6O4S — CID 58029512

About N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029512) has the molecular formula C25H31ClN6O4S and a molecular weight of 547.08 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 58029512
• Molecular Formula: C25H31ClN6O4S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC(O)C1
• InChI: InChI=1S/C25H31ClN6O4S/c1-16-14-32-23(27-24(16)30-10-5-6-18(33)15-30)13-21(28-32)22-7-3-4-11-31(22)25(34)19-12-17(26)8-9-20(19)29-37(2,35)36/h8-9,12-14,18,22,29,33H,3-7,10-11,15H2,1-2H3/t18?,22-/m0/s1
• InChIKey: XCMIJBIMPVAMKG-YSYXNDDBSA-N
• XLogP: 3.39
• TPSA: 120.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029512) is N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC(O)C1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is XCMIJBIMPVAMKG-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H31ClN6O4S/c1-16-14-32-23(27-24(16)30-10-5-6-18(33)15-30)13-21(28-32)22-7-3-4-11-31(22)25(34)19-12-17(26)8-9-20(19)29-37(2,35)36/h8-9,12-14,18,22,29,33H,3-7,10-11,15H2,1-2H3/t18?,22-/m0/s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 547.08 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).