4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C23H17F3N6O2 — CID 66763674

IUPAC4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)nc4)c3)ncnc12
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)18-8-7-14(11-28-18)22(34)32-15-4-1-3-13(9-15)10-29-21-17-6-2-5-16(20(27)33)19(17)30-12-31-21/h1-9,11-12H,10H2,(H2,27,33)(H,32,34)(H,29,30,31)
InChIKeyXZHGTQKZIVZJHA-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.01
Rot. Bonds6

About 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763674) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763674
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)nc4)c3)ncnc12
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)18-8-7-14(11-28-18)22(34)32-15-4-1-3-13(9-15)10-29-21-17-6-2-5-16(20(27)33)19(17)30-12-31-21/h1-9,11-12H,10H2,(H2,27,33)(H,32,34)(H,29,30,31)
InChIKeyXZHGTQKZIVZJHA-UHFFFAOYSA-N
XLogP4.01
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763674) is 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(C(F)(F)F)nc4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is XZHGTQKZIVZJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c24-23(25,26)18-8-7-14(11-28-18)22(34)32-15-4-1-3-13(9-15)10-29-21-17-6-2-5-16(20(27)33)19(17)30-12-31-21/h1-9,11-12H,10H2,(H2,27,33)(H,32,34)(H,29,30,31).
What are the key properties of 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 466.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).