2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C32H36F3N5 — CID 11541227

IUPAC2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(Cc1nc(NCCc2ccccc2C)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C32H36F3N5/c1-3-40(25-12-5-4-6-13-25)21-29-38-28-20-24(30-27(32(33,34)35)14-9-18-36-30)15-16-26(28)31(39-29)37-19-17-23-11-8-7-10-22(23)2/h7-11,14-16,18,20,25H,3-6,12-13,17,19,21H2,1-2H3,(H,37,38,39)
InChIKeyGDZUBQAVXCOVDW-UHFFFAOYSA-N
MW547.67 g/mol
LogP7.83
Rot. Bonds9

About 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 11541227) has the molecular formula C32H36F3N5 and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID11541227
Molecular FormulaC32H36F3N5
Molecular Weight547.67 g/mol
Exact Mass547.29
IUPAC Name2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCCN(Cc1nc(NCCc2ccccc2C)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1
InChIInChI=1S/C32H36F3N5/c1-3-40(25-12-5-4-6-13-25)21-29-38-28-20-24(30-27(32(33,34)35)14-9-18-36-30)15-16-26(28)31(39-29)37-19-17-23-11-8-7-10-22(23)2/h7-11,14-16,18,20,25H,3-6,12-13,17,19,21H2,1-2H3,(H,37,38,39)
InChIKeyGDZUBQAVXCOVDW-UHFFFAOYSA-N
XLogP7.83
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-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-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 11541227) is 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is CCN(Cc1nc(NCCc2ccccc2C)c2ccc(-c3ncccc3C(F)(F)F)cc2n1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is GDZUBQAVXCOVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5/c1-3-40(25-12-5-4-6-13-25)21-29-38-28-20-24(30-27(32(33,34)35)14-9-18-36-30)15-16-26(28)31(39-29)37-19-17-23-11-8-7-10-22(23)2/h7-11,14-16,18,20,25H,3-6,12-13,17,19,21H2,1-2H3,(H,37,38,39).
What are the key properties of 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 547.67 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(ethyl)amino]methyl]-N-[2-(2-methylphenyl)ethyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 11541227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).