5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C23H23N9O2S — CID 58557482

IUPAC5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(N4CCN(C)CC4)n3)c3c2ncc2nncn23)cc1
InChIInChI=1S/C23H23N9O2S/c1-16-3-5-17(6-4-16)35(33,34)32-14-18(21-22(32)25-13-20-28-26-15-31(20)21)19-7-8-24-23(27-19)30-11-9-29(2)10-12-30/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWYQBTEWHMSTGFX-UHFFFAOYSA-N
MW489.57 g/mol
LogP1.83
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58557482) has the molecular formula C23H23N9O2S and a molecular weight of 489.57 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58557482
Molecular FormulaC23H23N9O2S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(N4CCN(C)CC4)n3)c3c2ncc2nncn23)cc1
InChIInChI=1S/C23H23N9O2S/c1-16-3-5-17(6-4-16)35(33,34)32-14-18(21-22(32)25-13-20-28-26-15-31(20)21)19-7-8-24-23(27-19)30-11-9-29(2)10-12-30/h3-8,13-15H,9-12H2,1-2H3
InChIKeyWYQBTEWHMSTGFX-UHFFFAOYSA-N
XLogP1.83
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58557482) is 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N4CCN(C)CC4)n3)c3c2ncc2nncn23)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is WYQBTEWHMSTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2S/c1-16-3-5-17(6-4-16)35(33,34)32-14-18(21-22(32)25-13-20-28-26-15-31(20)21)19-7-8-24-23(27-19)30-11-9-29(2)10-12-30/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 489.57 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58557482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).