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

C23H25N9O3S — CID 11060260

IUPAC4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIInChI=1S/C23H25N9O3S/c1-29-10-12-30(13-11-29)36(33,34)17-6-4-16(5-7-17)8-9-31-21-18(15-25-31)22-26-20(19-3-2-14-35-19)28-32(22)23(24)27-21/h2-7,14-15H,8-13H2,1H3,(H2,24,27)
InChIKeyUIAWUQHFYVTKHM-UHFFFAOYSA-N
MW507.58 g/mol
LogP1.50
Rot. Bonds6

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

4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 11060260) has the molecular formula C23H25N9O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID11060260
Molecular FormulaC23H25N9O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIInChI=1S/C23H25N9O3S/c1-29-10-12-30(13-11-29)36(33,34)17-6-4-16(5-7-17)8-9-31-21-18(15-25-31)22-26-20(19-3-2-14-35-19)28-32(22)23(24)27-21/h2-7,14-15H,8-13H2,1H3,(H2,24,27)
InChIKeyUIAWUQHFYVTKHM-UHFFFAOYSA-N
XLogP1.50
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The IUPAC name of 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 11060260) is 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.
What is the SMILES notation for 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The canonical SMILES for 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is CN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1.
What is the InChIKey of 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
The InChIKey is UIAWUQHFYVTKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3S/c1-29-10-12-30(13-11-29)36(33,34)17-6-4-16(5-7-17)8-9-31-21-18(15-25-31)22-26-20(19-3-2-14-35-19)28-32(22)23(24)27-21/h2-7,14-15H,8-13H2,1H3,(H2,24,27).
What are the key properties of 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 507.58 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-10-[2-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 11060260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).