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

C27H25N9O2S — CID 67999532

IUPAC5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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(-c3nc(N4CCN(C)CC4)nc4ccccc34)c3c2ncc2nncn23)cc1
InChIInChI=1S/C27H25N9O2S/c1-18-7-9-19(10-8-18)39(37,38)36-16-21(25-26(36)28-15-23-32-29-17-35(23)25)24-20-5-3-4-6-22(20)30-27(31-24)34-13-11-33(2)12-14-34/h3-10,15-17H,11-14H2,1-2H3
InChIKeyWLDLCNDUFHUATN-UHFFFAOYSA-N
MW539.63 g/mol
LogP2.99
Rot. Bonds4

About 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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)quinazolin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67999532) has the molecular formula C27H25N9O2S and a molecular weight of 539.63 g/mol. Its IUPAC name is 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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)quinazolin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67999532
Molecular FormulaC27H25N9O2S
Molecular Weight539.63 g/mol
Exact Mass539.19
IUPAC Name5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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(-c3nc(N4CCN(C)CC4)nc4ccccc34)c3c2ncc2nncn23)cc1
InChIInChI=1S/C27H25N9O2S/c1-18-7-9-19(10-8-18)39(37,38)36-16-21(25-26(36)28-15-23-32-29-17-35(23)25)24-20-5-3-4-6-22(20)30-27(31-24)34-13-11-33(2)12-14-34/h3-10,15-17H,11-14H2,1-2H3
InChIKeyWLDLCNDUFHUATN-UHFFFAOYSA-N
XLogP2.99
TPSA114.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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)quinazolin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67999532) is 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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)quinazolin-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)quinazolin-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(-c3nc(N4CCN(C)CC4)nc4ccccc34)c3c2ncc2nncn23)cc1.
What is the InChIKey of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is WLDLCNDUFHUATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N9O2S/c1-18-7-9-19(10-8-18)39(37,38)36-16-21(25-26(36)28-15-23-32-29-17-35(23)25)24-20-5-3-4-6-22(20)30-27(31-24)34-13-11-33(2)12-14-34/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)sulfonyl-3-[2-(4-methylpiperazin-1-yl)quinazolin-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)quinazolin-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 539.63 g/mol, XLogP of 2.99, 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)quinazolin-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 67999532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).