N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide

C28H25N7O3S — CID 162667660

IUPACN-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccncc2)C4)cc1NC(=O)c1ccco1
InChIInChI=1S/C28H25N7O3S/c1-34(2)21-6-5-18(14-20(21)33-26(36)22-4-3-13-38-22)32-25-24-19-9-12-35(28(37)17-7-10-29-11-8-17)15-23(19)39-27(24)31-16-30-25/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,33,36)(H,30,31,32)
InChIKeyTURPVNVCZUWMIV-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.94
Rot. Bonds6

About N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide

N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide (PubChem CID 162667660) has the molecular formula C28H25N7O3S and a molecular weight of 539.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
PubChem CID162667660
Molecular FormulaC28H25N7O3S
Molecular Weight539.62 g/mol
Exact Mass539.17
IUPAC NameN-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide
SMILESCN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccncc2)C4)cc1NC(=O)c1ccco1
InChIInChI=1S/C28H25N7O3S/c1-34(2)21-6-5-18(14-20(21)33-26(36)22-4-3-13-38-22)32-25-24-19-9-12-35(28(37)17-7-10-29-11-8-17)15-23(19)39-27(24)31-16-30-25/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,33,36)(H,30,31,32)
InChIKeyTURPVNVCZUWMIV-UHFFFAOYSA-N
XLogP4.94
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide 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 N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide (CID 162667660) is N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide is CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCN(C(=O)c2ccncc2)C4)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide?
The InChIKey is TURPVNVCZUWMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3S/c1-34(2)21-6-5-18(14-20(21)33-26(36)22-4-3-13-38-22)32-25-24-19-9-12-35(28(37)17-7-10-29-11-8-17)15-23(19)39-27(24)31-16-30-25/h3-8,10-11,13-14,16H,9,12,15H2,1-2H3,(H,33,36)(H,30,31,32).
What are the key properties of N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide?
N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide has a molecular weight of 539.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-[[11-(pyridine-4-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 162667660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).