4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide

C23H16ClF3N6O2 — CID 66762611

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccncc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C23H16ClF3N6O2/c24-18-2-1-12(7-17(18)23(25,26)27)10-30-21-16-9-14(33-22(35)13-3-5-29-6-4-13)8-15(20(28)34)19(16)31-11-32-21/h1-9,11H,10H2,(H2,28,34)(H,33,35)(H,30,31,32)
InChIKeyOSLOTHHIYWJTNJ-UHFFFAOYSA-N
MW500.87 g/mol
LogP4.66
Rot. Bonds6

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

4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide (PubChem CID 66762611) has the molecular formula C23H16ClF3N6O2 and a molecular weight of 500.87 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide
PubChem CID66762611
Molecular FormulaC23H16ClF3N6O2
Molecular Weight500.87 g/mol
Exact Mass500.10
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide
SMILESNC(=O)c1cc(NC(=O)c2ccncc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12
InChIInChI=1S/C23H16ClF3N6O2/c24-18-2-1-12(7-17(18)23(25,26)27)10-30-21-16-9-14(33-22(35)13-3-5-29-6-4-13)8-15(20(28)34)19(16)31-11-32-21/h1-9,11H,10H2,(H2,28,34)(H,33,35)(H,30,31,32)
InChIKeyOSLOTHHIYWJTNJ-UHFFFAOYSA-N
XLogP4.66
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.87
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide (CID 66762611) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide is NC(=O)c1cc(NC(=O)c2ccncc2)cc2c(NCc3ccc(Cl)c(C(F)(F)F)c3)ncnc12.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide?
The InChIKey is OSLOTHHIYWJTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2/c24-18-2-1-12(7-17(18)23(25,26)27)10-30-21-16-9-14(33-22(35)13-3-5-29-6-4-13)8-15(20(28)34)19(16)31-11-32-21/h1-9,11H,10H2,(H2,28,34)(H,33,35)(H,30,31,32).
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide?
4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide has a molecular weight of 500.87 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]-6-(pyridine-4-carbonylamino)quinazoline-8-carboxamide is sourced from PubChem (CID 66762611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).