N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide

C53H58Cl4N14O2S — CID 134341323

About N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 134341323) has the molecular formula C53H58Cl4N14O2S and a molecular weight of 1097.02 g/mol. Its IUPAC name is N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
• PubChem CID: 134341323
• Molecular Formula: C53H58Cl4N14O2S
• Molecular Weight: 1097.02 g/mol
• Exact Mass: 1094.33
• IUPAC Name: N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
• SMILES: CC1CC(c2cnc3c(C#N)nn(C(CC4CC(CNS(C)(=O)=O)N(C5CC=C(c6cnc7c(C#N)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CN
• InChI: InChI=1S/C53H58Cl4N14O2S/c1-29-16-33(7-13-47(29)68-15-5-6-37(68)22-58)46-27-62-51-44(24-60)67-71(53(51)65-46)49(40-12-10-36(55)21-42(40)57)19-32-18-38(25-63-74(4,72)73)69(28-32)48-14-8-34(17-30(48)2)45-26-61-50-43(23-59)66-70(52(50)64-45)31(3)39-11-9-35(54)20-41(39)56/h7-12,20-21,26-27,29-32,37-38,47-49,63H,5-6,13-19,22,25,28,58H2,1-4H3
• InChIKey: QOMGHEVIAKBWJA-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 213.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.02
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide (CID 134341323) is N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide is CC1CC(c2cnc3c(C#N)nn(C(CC4CC(CNS(C)(=O)=O)N(C5CC=C(c6cnc7c(C#N)nn(C(C)c8ccc(Cl)cc8Cl)c7n6)CC5C)C4)c4ccc(Cl)cc4Cl)c3n2)=CCC1N1CCCC1CN.

What is the InChIKey of N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

The InChIKey is QOMGHEVIAKBWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58Cl4N14O2S/c1-29-16-33(7-13-47(29)68-15-5-6-37(68)22-58)46-27-62-51-44(24-60)67-71(53(51)65-46)49(40-12-10-36(55)21-42(40)57)19-32-18-38(25-63-74(4,72)73)69(28-32)48-14-8-34(17-30(48)2)45-26-61-50-43(23-59)66-70(52(50)64-45)31(3)39-11-9-35(54)20-41(39)56/h7-12,20-21,26-27,29-32,37-38,47-49,63H,5-6,13-19,22,25,28,58H2,1-4H3.

What are the key properties of N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide?

N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 1097.02 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 134341323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).