1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

C23H24N10O4S — CID 11720787

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)cc2)CC1
InChIInChI=1S/C23H24N10O4S/c1-30-9-11-32(12-10-30)38(35,36)16-7-5-15(6-8-16)24-23(34)27-22-26-19-17(14-31(2)28-19)21-25-20(29-33(21)22)18-4-3-13-37-18/h3-8,13-14H,9-12H2,1-2H3,(H2,24,26,27,28,34)
InChIKeyGWEQPTIJFKQSAQ-UHFFFAOYSA-N
MW536.58 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (PubChem CID 11720787) has the molecular formula C23H24N10O4S and a molecular weight of 536.58 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
PubChem CID11720787
Molecular FormulaC23H24N10O4S
Molecular Weight536.58 g/mol
Exact Mass536.17
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)cc2)CC1
InChIInChI=1S/C23H24N10O4S/c1-30-9-11-32(12-10-30)38(35,36)16-7-5-15(6-8-16)24-23(34)27-22-26-19-17(14-31(2)28-19)21-25-20(29-33(21)22)18-4-3-13-37-18/h3-8,13-14H,9-12H2,1-2H3,(H2,24,26,27,28,34)
InChIKeyGWEQPTIJFKQSAQ-UHFFFAOYSA-N
XLogP1.85
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea 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 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea (CID 11720787) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3nc4nn(C)cc4c4nc(-c5ccco5)nn34)cc2)CC1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
The InChIKey is GWEQPTIJFKQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N10O4S/c1-30-9-11-32(12-10-30)38(35,36)16-7-5-15(6-8-16)24-23(34)27-22-26-19-17(14-31(2)28-19)21-25-20(29-33(21)22)18-4-3-13-37-18/h3-8,13-14H,9-12H2,1-2H3,(H2,24,26,27,28,34).
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea has a molecular weight of 536.58 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]urea is sourced from PubChem (CID 11720787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).