N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C52H58ClN11O7S2 — CID 123385838

About N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123385838) has the molecular formula C52H58ClN11O7S2 and a molecular weight of 1048.69 g/mol. Its IUPAC name is N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123385838
• Molecular Formula: C52H58ClN11O7S2
• Molecular Weight: 1048.69 g/mol
• Exact Mass: 1047.37
• IUPAC Name: N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(OCc2ccc(NS(C)(=O)=O)c(C(=O)N3CCCCC3c3cc4nc(C)c(C)c(-c5ccccc5)n4n3)c2)C1
• InChI: InChI=1S/C52H58ClN11O7S2/c1-32-29-63-47(27-43(56-63)45-15-9-11-22-61(45)52(66)40-26-37(53)18-20-42(40)59-73(5,69)70)55-50(32)60-24-21-38(30-60)71-31-35-17-19-41(58-72(4,67)68)39(25-35)51(65)62-23-12-10-16-46(62)44-28-48-54-34(3)33(2)49(64(48)57-44)36-13-7-6-8-14-36/h6-8,13-14,17-20,25-29,38,45-46,58-59H,9-12,15-16,21-24,30-31H2,1-5H3
• InChIKey: ZIDXKENIRLDXGY-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 205.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.69
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123385838) is N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(OCc2ccc(NS(C)(=O)=O)c(C(=O)N3CCCCC3c3cc4nc(C)c(C)c(-c5ccccc5)n4n3)c2)C1.

What is the InChIKey of N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is ZIDXKENIRLDXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58ClN11O7S2/c1-32-29-63-47(27-43(56-63)45-15-9-11-22-61(45)52(66)40-26-37(53)18-20-42(40)59-73(5,69)70)55-50(32)60-24-21-38(30-60)71-31-35-17-19-41(58-72(4,67)68)39(25-35)51(65)62-23-12-10-16-46(62)44-28-48-54-34(3)33(2)49(64(48)57-44)36-13-7-6-8-14-36/h6-8,13-14,17-20,25-29,38,45-46,58-59H,9-12,15-16,21-24,30-31H2,1-5H3.

What are the key properties of N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1048.69 g/mol, XLogP of 8.29, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]oxymethyl]-2-[2-(5,6-dimethyl-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123385838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).