5-[[(1S,3R)-3-[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-(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

C41H36N18O2S — CID 157210367

About 5-[[(1S,3R)-3-[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-(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-[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-(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 157210367) has the molecular formula C41H36N18O2S and a molecular weight of 844.93 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-[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-(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-[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-(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: 157210367
• Molecular Formula: C41H36N18O2S
• Molecular Weight: 844.93 g/mol
• Exact Mass: 844.30
• IUPAC Name: 5-[[(1S,3R)-3-[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-(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([C@@H]4CC[C@H](Nc5cnc(C#N)cn5)C4)n23)cc1.N#Cc1cnc(N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cn1
• InChI: InChI=1S/C24H21N9O2S.C17H15N9/c1-15-2-6-19(7-3-15)36(34,35)32-9-8-20-24(32)28-14-22-30-31-23(33(20)22)16-4-5-17(10-16)29-21-13-26-18(11-25)12-27-21;18-6-12-7-21-14(8-20-12)23-11-2-1-10(5-11)17-25-24-15-9-22-16-13(26(15)17)3-4-19-16/h2-3,6-9,12-14,16-17H,4-5,10H2,1H3,(H,27,29);3-4,7-11,19H,1-2,5H2,(H,21,23)/t16-,17+;10-,11+/m11/s1
• InChIKey: ARUZQWGBUSENFY-XLIWJOEJSA-N
• XLogP: 5.05
• TPSA: 264.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.93
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-[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-(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-[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-(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 157210367) is 5-[[(1S,3R)-3-[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-(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-[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-(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-[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-(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([C@@H]4CC[C@H](Nc5cnc(C#N)cn5)C4)n23)cc1.N#Cc1cnc(N[C@H]2CC[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cn1.

What is the InChIKey of 5-[[(1S,3R)-3-[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-(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 ARUZQWGBUSENFY-XLIWJOEJSA-N. The full InChI is InChI=1S/C24H21N9O2S.C17H15N9/c1-15-2-6-19(7-3-15)36(34,35)32-9-8-20-24(32)28-14-22-30-31-23(33(20)22)16-4-5-17(10-16)29-21-13-26-18(11-25)12-27-21;18-6-12-7-21-14(8-20-12)23-11-2-1-10(5-11)17-25-24-15-9-22-16-13(26(15)17)3-4-19-16/h2-3,6-9,12-14,16-17H,4-5,10H2,1H3,(H,27,29);3-4,7-11,19H,1-2,5H2,(H,21,23)/t16-,17+;10-,11+/m11/s1.

What are the key properties of 5-[[(1S,3R)-3-[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-(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-[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-(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 844.93 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,3R)-3-[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-(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 157210367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).