4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C22H17F3N6O — CID 66761998

IUPAC4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)14-7-8-27-18(10-14)31-15-4-1-3-13(9-15)11-28-21-17-6-2-5-16(20(26)32)19(17)29-12-30-21/h1-10,12H,11H2,(H2,26,32)(H,27,31)(H,28,29,30)
InChIKeyZRUPMAVIQIYFBJ-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.50
Rot. Bonds6

About 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66761998) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66761998
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)14-7-8-27-18(10-14)31-15-4-1-3-13(9-15)11-28-21-17-6-2-5-16(20(26)32)19(17)29-12-30-21/h1-10,12H,11H2,(H2,26,32)(H,27,31)(H,28,29,30)
InChIKeyZRUPMAVIQIYFBJ-UHFFFAOYSA-N
XLogP4.50
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66761998) is 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(Nc4cc(C(F)(F)F)ccn4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is ZRUPMAVIQIYFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-22(24,25)14-7-8-27-18(10-14)31-15-4-1-3-13(9-15)11-28-21-17-6-2-5-16(20(26)32)19(17)29-12-30-21/h1-10,12H,11H2,(H2,26,32)(H,27,31)(H,28,29,30).
What are the key properties of 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66761998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).