5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile

C25H23N9O2S — CID 118481160

About 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile

5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile (PubChem CID 118481160) has the molecular formula C25H23N9O2S and a molecular weight of 513.59 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
• PubChem CID: 118481160
• Molecular Formula: C25H23N9O2S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.17
• IUPAC Name: 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4C[C@@H](Nc5cnc(C#N)cn5)C[C@H]4C)n23)cc1
• InChI: InChI=1S/C25H23N9O2S/c1-15-3-5-19(6-4-15)37(35,36)33-8-7-21-25(33)29-14-23-31-32-24(34(21)23)20-10-17(9-16(20)2)30-22-13-27-18(11-26)12-28-22/h3-8,12-14,16-17,20H,9-10H2,1-2H3,(H,28,30)/t16-,17+,20?/m1/s1
• InChIKey: FVTRJRQUHLGHIT-LIHHCBPRSA-N
• XLogP: 3.28
• TPSA: 143.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile (CID 118481160) is 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C4C[C@@H](Nc5cnc(C#N)cn5)C[C@H]4C)n23)cc1.

What is the InChIKey of 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?

The InChIKey is FVTRJRQUHLGHIT-LIHHCBPRSA-N. The full InChI is InChI=1S/C25H23N9O2S/c1-15-3-5-19(6-4-15)37(35,36)33-8-7-21-25(33)29-14-23-31-32-24(34(21)23)20-10-17(9-16(20)2)30-22-13-27-18(11-26)12-28-22/h3-8,12-14,16-17,20H,9-10H2,1-2H3,(H,28,30)/t16-,17+,20?/m1/s1.

What are the key properties of 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile?

5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile has a molecular weight of 513.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,3R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 118481160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).