N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide

C25H32ClN7O2S — CID 156649681

About N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide

N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide (PubChem CID 156649681) has the molecular formula C25H32ClN7O2S and a molecular weight of 530.10 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide
• PubChem CID: 156649681
• Molecular Formula: C25H32ClN7O2S
• Molecular Weight: 530.10 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide
• SMILES: CNC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)=O)nn3cc2C)C1
• InChI: InChI=1S/C25H32ClN7O2S/c1-16-14-33-23(28-24(16)31-11-9-18(15-31)27-2)13-21(29-33)22-6-4-5-10-32(22)25(34)19-12-17(26)7-8-20(19)30-36(3)35/h7-8,12-14,18,22,27,30H,4-6,9-11,15H2,1-3H3
• InChIKey: BUIYNPTWDOIDCM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 94.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.10
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide (CID 156649681) is N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide.

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

The canonical SMILES for N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide is CNC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)=O)nn3cc2C)C1.

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

The InChIKey is BUIYNPTWDOIDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN7O2S/c1-16-14-33-23(28-24(16)31-11-9-18(15-31)27-2)13-21(29-33)22-6-4-5-10-32(22)25(34)19-12-17(26)7-8-20(19)30-36(3)35/h7-8,12-14,18,22,27,30H,4-6,9-11,15H2,1-3H3.

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

N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide has a molecular weight of 530.10 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[6-methyl-5-[3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfinamide is sourced from PubChem (CID 156649681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).