4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H18F3N7O — CID 66762888

IUPAC4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ncnc12
InChIInChI=1S/C24H18F3N7O/c25-24(26,27)14-7-8-18-19(10-14)34-23(33-18)32-15-4-1-3-13(9-15)11-29-22-17-6-2-5-16(21(28)35)20(17)30-12-31-22/h1-10,12H,11H2,(H2,28,35)(H,29,30,31)(H2,32,33,34)
InChIKeyGCHPTPVYEQUDIU-UHFFFAOYSA-N
MW477.45 g/mol
LogP4.98
Rot. Bonds6

About 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762888) has the molecular formula C24H18F3N7O and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762888
Molecular FormulaC24H18F3N7O
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC Name4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ncnc12
InChIInChI=1S/C24H18F3N7O/c25-24(26,27)14-7-8-18-19(10-14)34-23(33-18)32-15-4-1-3-13(9-15)11-29-22-17-6-2-5-16(21(28)35)20(17)30-12-31-22/h1-10,12H,11H2,(H2,28,35)(H,29,30,31)(H2,32,33,34)
InChIKeyGCHPTPVYEQUDIU-UHFFFAOYSA-N
XLogP4.98
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762888) is 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is GCHPTPVYEQUDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O/c25-24(26,27)14-7-8-18-19(10-14)34-23(33-18)32-15-4-1-3-13(9-15)11-29-22-17-6-2-5-16(21(28)35)20(17)30-12-31-22/h1-10,12H,11H2,(H2,28,35)(H,29,30,31)(H2,32,33,34).
What are the key properties of 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 4.98, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).