4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H18F3N5O2S — CID 66762387

IUPAC4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(SC(F)(F)F)cc4)c3)ncnc12
InChIInChI=1S/C24H18F3N5O2S/c25-24(26,27)35-17-9-7-15(8-10-17)23(34)32-16-4-1-3-14(11-16)12-29-22-19-6-2-5-18(21(28)33)20(19)30-13-31-22/h1-11,13H,12H2,(H2,28,33)(H,32,34)(H,29,30,31)
InChIKeyPWWRGGQDPGYVDM-UHFFFAOYSA-N
MW497.50 g/mol
LogP5.20
Rot. Bonds7

About 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762387) has the molecular formula C24H18F3N5O2S and a molecular weight of 497.50 g/mol. Its IUPAC name is 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762387
Molecular FormulaC24H18F3N5O2S
Molecular Weight497.50 g/mol
Exact Mass497.11
IUPAC Name4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(SC(F)(F)F)cc4)c3)ncnc12
InChIInChI=1S/C24H18F3N5O2S/c25-24(26,27)35-17-9-7-15(8-10-17)23(34)32-16-4-1-3-14(11-16)12-29-22-19-6-2-5-18(21(28)33)20(19)30-13-31-22/h1-11,13H,12H2,(H2,28,33)(H,32,34)(H,29,30,31)
InChIKeyPWWRGGQDPGYVDM-UHFFFAOYSA-N
XLogP5.20
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762387) is 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(SC(F)(F)F)cc4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is PWWRGGQDPGYVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2S/c25-24(26,27)35-17-9-7-15(8-10-17)23(34)32-16-4-1-3-14(11-16)12-29-22-19-6-2-5-18(21(28)33)20(19)30-13-31-22/h1-11,13H,12H2,(H2,28,33)(H,32,34)(H,29,30,31).
What are the key properties of 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 497.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(trifluoromethylsulfanyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).