2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine

C26H21F3N6O — CID 24863588

IUPAC2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nc(C)nc34)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-14-7-9-20-23(22(14)16-8-10-21-17(11-16)13-31-25(30-3)35-21)32-15(2)33-24(20)34-18-5-4-6-19(12-18)36-26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34)
InChIKeyQULFEJNLOHKCND-UHFFFAOYSA-N
MW490.49 g/mol
LogP6.54
Rot. Bonds5

About 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine

2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine (PubChem CID 24863588) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
PubChem CID24863588
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nc(C)nc34)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-14-7-9-20-23(22(14)16-8-10-21-17(11-16)13-31-25(30-3)35-21)32-15(2)33-24(20)34-18-5-4-6-19(12-18)36-26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34)
InChIKeyQULFEJNLOHKCND-UHFFFAOYSA-N
XLogP6.54
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The IUPAC name of 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine (CID 24863588) is 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine.
What is the SMILES notation for 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The canonical SMILES for 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5cccc(OC(F)(F)F)c5)nc(C)nc34)ccc2n1.
What is the InChIKey of 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine?
The InChIKey is QULFEJNLOHKCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-14-7-9-20-23(22(14)16-8-10-21-17(11-16)13-31-25(30-3)35-21)32-15(2)33-24(20)34-18-5-4-6-19(12-18)36-26(27,28)29/h4-13H,1-3H3,(H,30,31,35)(H,32,33,34).
What are the key properties of 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine?
2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine has a molecular weight of 490.49 g/mol, XLogP of 6.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-[2-(methylamino)quinazolin-6-yl]-N-[3-(trifluoromethoxy)phenyl]quinazolin-4-amine is sourced from PubChem (CID 24863588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).