N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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

C27H33N7O2S — CID 162676109

About N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 162676109) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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 Name: N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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: 162676109
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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
• SMILES: CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1
• InChI: InChI=1S/C27H33N7O2S/c1-32(2)11-6-12-34-13-10-19-23(16-34)37-27-24(19)25(28-17-29-27)30-18-8-9-21(33(3)4)20(15-18)31-26(35)22-7-5-14-36-22/h5,7-9,14-15,17H,6,10-13,16H2,1-4H3,(H,31,35)(H,28,29,30)
• InChIKey: RBAUOYBHKSQNCH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 89.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 162676109) is N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1.

What is the InChIKey of N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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 RBAUOYBHKSQNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-32(2)11-6-12-34-13-10-19-23(16-34)37-27-24(19)25(28-17-29-27)30-18-8-9-21(33(3)4)20(15-18)31-26(35)22-7-5-14-36-22/h5,7-9,14-15,17H,6,10-13,16H2,1-4H3,(H,31,35)(H,28,29,30).

What are the key properties of N-[2-(dimethylamino)-5-[[11-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 519.68 g/mol, XLogP of 4.66, 9 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-[3-(dimethylamino)propyl]-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 162676109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).