N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine

C31H21F3N4O — CID 67061429

IUPACN-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine
SMILESFC(F)(F)c1ccc(-c2cc3cnc(Nc4cccc5cnccc45)nc3cc2OCc2ccccc2)cc1
InChIInChI=1S/C31H21F3N4O/c32-31(33,34)24-11-9-21(10-12-24)26-15-23-18-36-30(37-27-8-4-7-22-17-35-14-13-25(22)27)38-28(23)16-29(26)39-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,36,37,38)
InChIKeyWQMMFBHLLDOVLB-UHFFFAOYSA-N
MW522.53 g/mol
LogP8.19
Rot. Bonds6

About N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine

N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine (PubChem CID 67061429) has the molecular formula C31H21F3N4O and a molecular weight of 522.53 g/mol. Its IUPAC name is N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine
PubChem CID67061429
Molecular FormulaC31H21F3N4O
Molecular Weight522.53 g/mol
Exact Mass522.17
IUPAC NameN-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine
SMILESFC(F)(F)c1ccc(-c2cc3cnc(Nc4cccc5cnccc45)nc3cc2OCc2ccccc2)cc1
InChIInChI=1S/C31H21F3N4O/c32-31(33,34)24-11-9-21(10-12-24)26-15-23-18-36-30(37-27-8-4-7-22-17-35-14-13-25(22)27)38-28(23)16-29(26)39-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,36,37,38)
InChIKeyWQMMFBHLLDOVLB-UHFFFAOYSA-N
XLogP8.19
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-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-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine?
The IUPAC name of N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine (CID 67061429) is N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine.
What is the SMILES notation for N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine?
The canonical SMILES for N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine is FC(F)(F)c1ccc(-c2cc3cnc(Nc4cccc5cnccc45)nc3cc2OCc2ccccc2)cc1.
What is the InChIKey of N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine?
The InChIKey is WQMMFBHLLDOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N4O/c32-31(33,34)24-11-9-21(10-12-24)26-15-23-18-36-30(37-27-8-4-7-22-17-35-14-13-25(22)27)38-28(23)16-29(26)39-19-20-5-2-1-3-6-20/h1-18H,19H2,(H,36,37,38).
What are the key properties of N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine?
N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine has a molecular weight of 522.53 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 67061429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).