N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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

C30H38N8O2S — CID 162674150

IUPACN-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6ccco6)c5)c34)C2)CC1
InChIInChI=1S/C30H38N8O2S/c1-35(2)24-8-7-21(18-23(24)34-29(39)25-6-4-17-40-25)33-28-27-22-9-12-38(19-26(22)41-30(27)32-20-31-28)11-5-10-37-15-13-36(3)14-16-37/h4,6-8,17-18,20H,5,9-16,19H2,1-3H3,(H,34,39)(H,31,32,33)
InChIKeyGYOUQTXEVOTMGC-UHFFFAOYSA-N
MW574.76 g/mol
LogP4.34
Rot. Bonds9

About N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 162674150) has the molecular formula C30H38N8O2S and a molecular weight of 574.76 g/mol. Its IUPAC name is N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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 NameN-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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 CID162674150
Molecular FormulaC30H38N8O2S
Molecular Weight574.76 g/mol
Exact Mass574.28
IUPAC NameN-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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
SMILESCN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6ccco6)c5)c34)C2)CC1
InChIInChI=1S/C30H38N8O2S/c1-35(2)24-8-7-21(18-23(24)34-29(39)25-6-4-17-40-25)33-28-27-22-9-12-38(19-26(22)41-30(27)32-20-31-28)11-5-10-37-15-13-36(3)14-16-37/h4,6-8,17-18,20H,5,9-16,19H2,1-3H3,(H,34,39)(H,31,32,33)
InChIKeyGYOUQTXEVOTMGC-UHFFFAOYSA-N
XLogP4.34
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.76
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 162674150) is N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 CN1CCN(CCCN2CCc3c(sc4ncnc(Nc5ccc(N(C)C)c(NC(=O)c6ccco6)c5)c34)C2)CC1.
What is the InChIKey of N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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 GYOUQTXEVOTMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2S/c1-35(2)24-8-7-21(18-23(24)34-29(39)25-6-4-17-40-25)33-28-27-22-9-12-38(19-26(22)41-30(27)32-20-31-28)11-5-10-37-15-13-36(3)14-16-37/h4,6-8,17-18,20H,5,9-16,19H2,1-3H3,(H,34,39)(H,31,32,33).
What are the key properties of N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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 574.76 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-5-[[11-[3-(4-methylpiperazin-1-yl)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 162674150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).