N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C32H38ClN7O4S — CID 123993190

About N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123993190) has the molecular formula C32H38ClN7O4S and a molecular weight of 652.22 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123993190
• Molecular Formula: C32H38ClN7O4S
• Molecular Weight: 652.22 g/mol
• Exact Mass: 651.24
• IUPAC Name: N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCNC(COCc2ccccc2)C1
• InChI: InChI=1S/C32H38ClN7O4S/c1-22-18-40-30(35-31(22)38-15-13-34-25(19-38)21-44-20-23-8-4-3-5-9-23)17-28(36-40)29-10-6-7-14-39(29)32(41)26-16-24(33)11-12-27(26)37-45(2,42)43/h3-5,8-9,11-12,16-18,25,29,34,37H,6-7,10,13-15,19-21H2,1-2H3
• InChIKey: JPLLUESUKGZNDN-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.22
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123993190) is N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCNC(COCc2ccccc2)C1.

What is the InChIKey of N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is JPLLUESUKGZNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN7O4S/c1-22-18-40-30(35-31(22)38-15-13-34-25(19-38)21-44-20-23-8-4-3-5-9-23)17-28(36-40)29-10-6-7-14-39(29)32(41)26-16-24(33)11-12-27(26)37-45(2,42)43/h3-5,8-9,11-12,16-18,25,29,34,37H,6-7,10,13-15,19-21H2,1-2H3.

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

N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 652.22 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[6-methyl-5-[3-(phenylmethoxymethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123993190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).