2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

C29H22F6N6O — CID 22030487

IUPAC2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCOc1ccc(CNCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C29H22F6N6O/c1-42-20-8-4-17(5-9-20)14-36-16-25-40-23-13-18(26-22(28(30,31)32)3-2-12-37-26)6-10-21(23)27(41-25)39-19-7-11-24(38-15-19)29(33,34)35/h2-13,15,36H,14,16H2,1H3,(H,39,40,41)
InChIKeyXUJQRTWFEXWBNK-UHFFFAOYSA-N
MW584.52 g/mol
LogP7.17
Rot. Bonds8

About 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine

2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (PubChem CID 22030487) has the molecular formula C29H22F6N6O and a molecular weight of 584.52 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
PubChem CID22030487
Molecular FormulaC29H22F6N6O
Molecular Weight584.52 g/mol
Exact Mass584.18
IUPAC Name2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine
SMILESCOc1ccc(CNCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)cc1
InChIInChI=1S/C29H22F6N6O/c1-42-20-8-4-17(5-9-20)14-36-16-25-40-23-13-18(26-22(28(30,31)32)3-2-12-37-26)6-10-21(23)27(41-25)39-19-7-11-24(38-15-19)29(33,34)35/h2-13,15,36H,14,16H2,1H3,(H,39,40,41)
InChIKeyXUJQRTWFEXWBNK-UHFFFAOYSA-N
XLogP7.17
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine (CID 22030487) is 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is COc1ccc(CNCc2nc(Nc3ccc(C(F)(F)F)nc3)c3ccc(-c4ncccc4C(F)(F)F)cc3n2)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
The InChIKey is XUJQRTWFEXWBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N6O/c1-42-20-8-4-17(5-9-20)14-36-16-25-40-23-13-18(26-22(28(30,31)32)3-2-12-37-26)6-10-21(23)27(41-25)39-19-7-11-24(38-15-19)29(33,34)35/h2-13,15,36H,14,16H2,1H3,(H,39,40,41).
What are the key properties of 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine?
2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine has a molecular weight of 584.52 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)methylamino]methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 22030487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).