N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

C30H32F3N5 — CID 58970399

IUPACN-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCC(C)CC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C30H32F3N5/c1-20-12-16-38(17-13-20)19-27-36-26-18-23(28-25(30(31,32)33)8-5-14-34-28)9-10-24(26)29(37-27)35-15-11-22-7-4-3-6-21(22)2/h3-10,14,18,20H,11-13,15-17,19H2,1-2H3,(H,35,36,37)
InChIKeyRZOMMRFHEFQJQO-UHFFFAOYSA-N
MW519.62 g/mol
LogP6.91
Rot. Bonds7

About N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine

N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (PubChem CID 58970399) has the molecular formula C30H32F3N5 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
PubChem CID58970399
Molecular FormulaC30H32F3N5
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC NameN-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
SMILESCc1ccccc1CCNc1nc(CN2CCC(C)CC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12
InChIInChI=1S/C30H32F3N5/c1-20-12-16-38(17-13-20)19-27-36-26-18-23(28-25(30(31,32)33)8-5-14-34-28)9-10-24(26)29(37-27)35-15-11-22-7-4-3-6-21(22)2/h3-10,14,18,20H,11-13,15-17,19H2,1-2H3,(H,35,36,37)
InChIKeyRZOMMRFHEFQJQO-UHFFFAOYSA-N
XLogP6.91
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-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 N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The IUPAC name of N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine (CID 58970399) is N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The canonical SMILES for N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is Cc1ccccc1CCNc1nc(CN2CCC(C)CC2)nc2cc(-c3ncccc3C(F)(F)F)ccc12.
What is the InChIKey of N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
The InChIKey is RZOMMRFHEFQJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5/c1-20-12-16-38(17-13-20)19-27-36-26-18-23(28-25(30(31,32)33)8-5-14-34-28)9-10-24(26)29(37-27)35-15-11-22-7-4-3-6-21(22)2/h3-10,14,18,20H,11-13,15-17,19H2,1-2H3,(H,35,36,37).
What are the key properties of N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine?
N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine has a molecular weight of 519.62 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenyl)ethyl]-2-[(4-methylpiperidin-1-yl)methyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 58970399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).