5-[[(1R,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

C24H21N9O2S — CID 67998235

IUPAC5-[[(1R,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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5cnc(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C24H21N9O2S/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/h2-3,6-9,12-14,16-17H,4-5,10H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyUQCZKGJLULBIFL-IAGOWNOFSA-N
MW499.56 g/mol
LogP3.03
Rot. Bonds5

About 5-[[(1R,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-[[(1R,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 (PubChem CID 67998235) has the molecular formula C24H21N9O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[[(1R,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.

Molecular Properties

Compound Name5-[[(1R,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
PubChem CID67998235
Molecular FormulaC24H21N9O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name5-[[(1R,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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5cnc(C#N)cn5)C4)n23)cc1
InChIInChI=1S/C24H21N9O2S/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/h2-3,6-9,12-14,16-17H,4-5,10H2,1H3,(H,27,29)/t16-,17-/m1/s1
InChIKeyUQCZKGJLULBIFL-IAGOWNOFSA-N
XLogP3.03
TPSA143.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[[(1R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,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?
The IUPAC name of 5-[[(1R,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 (CID 67998235) is 5-[[(1R,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.
What is the SMILES notation for 5-[[(1R,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?
The canonical SMILES for 5-[[(1R,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 is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc([C@@H]4CC[C@@H](Nc5cnc(C#N)cn5)C4)n23)cc1.
What is the InChIKey of 5-[[(1R,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?
The InChIKey is UQCZKGJLULBIFL-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H21N9O2S/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/h2-3,6-9,12-14,16-17H,4-5,10H2,1H3,(H,27,29)/t16-,17-/m1/s1.
What are the key properties of 5-[[(1R,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-[[(1R,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 has a molecular weight of 499.56 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,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 is sourced from PubChem (CID 67998235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).