3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H22F3N5O3 — CID 66898116

IUPAC3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(=O)[nH]c1
InChIInChI=1S/C29H22F3N5O3/c1-15-6-7-16(27(39)36-20-5-3-4-19(12-20)29(30,31)32)10-21(15)22-11-18-14-35-28(33)37-25(18)24(26(22)40-2)17-8-9-23(38)34-13-17/h3-14H,1-2H3,(H,34,38)(H,36,39)(H2,33,35,37)
InChIKeyQSXUGEWJEFSQSG-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.82
Rot. Bonds5

About 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898116) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898116
Molecular FormulaC29H22F3N5O3
Molecular Weight545.52 g/mol
Exact Mass545.17
IUPAC Name3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(=O)[nH]c1
InChIInChI=1S/C29H22F3N5O3/c1-15-6-7-16(27(39)36-20-5-3-4-19(12-20)29(30,31)32)10-21(15)22-11-18-14-35-28(33)37-25(18)24(26(22)40-2)17-8-9-23(38)34-13-17/h3-14H,1-2H3,(H,34,38)(H,36,39)(H2,33,35,37)
InChIKeyQSXUGEWJEFSQSG-UHFFFAOYSA-N
XLogP5.82
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide 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 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898116) is 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QSXUGEWJEFSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-15-6-7-16(27(39)36-20-5-3-4-19(12-20)29(30,31)32)10-21(15)22-11-18-14-35-28(33)37-25(18)24(26(22)40-2)17-8-9-23(38)34-13-17/h3-14H,1-2H3,(H,34,38)(H,36,39)(H2,33,35,37).
What are the key properties of 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 545.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-(6-oxo-1H-pyridin-3-yl)quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).