3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C29H21ClF3N5O2 — CID 123778695

IUPAC3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(Cl)nc1
InChIInChI=1S/C29H21ClF3N5O2/c1-15-6-7-16(27(39)37-20-5-3-4-19(12-20)29(31,32)33)10-21(15)22-11-18-14-36-28(34)38-25(18)24(26(22)40-2)17-8-9-23(30)35-13-17/h3-14H,1-2H3,(H,37,39)(H2,34,36,38)
InChIKeyJSQPUCRHYCPRGJ-UHFFFAOYSA-N
MW563.97 g/mol
LogP7.18
Rot. Bonds5

About 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123778695) has the molecular formula C29H21ClF3N5O2 and a molecular weight of 563.97 g/mol. Its IUPAC name is 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID123778695
Molecular FormulaC29H21ClF3N5O2
Molecular Weight563.97 g/mol
Exact Mass563.13
IUPAC Name3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccc(Cl)nc1
InChIInChI=1S/C29H21ClF3N5O2/c1-15-6-7-16(27(39)37-20-5-3-4-19(12-20)29(31,32)33)10-21(15)22-11-18-14-36-28(34)38-25(18)24(26(22)40-2)17-8-9-23(30)35-13-17/h3-14H,1-2H3,(H,37,39)(H2,34,36,38)
InChIKeyJSQPUCRHYCPRGJ-UHFFFAOYSA-N
XLogP7.18
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-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

Related Compounds

4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
N-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76335934
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127038574
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[[7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]acetamide
CID 57392674
[4-(3-Chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-morpholin-4-ylmethanone
CID 122192384
N-[5-[(dimethylamino)methyl]-2-methylphenyl]-4-[[4-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127028642
N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-fluoro-3-(trifluoromethyl)benzamide
CID 162658454
N-(3-(6-(4-((3-chloropyridin-2-yl)oxy)-2-fluorophenyl)quinazolin-8-yl)phenyl)acrylamide
CID 134264653
2-(4-(8-(3-Acrylamidophenyl)quinazolin-6-yl)-3-fluorophenoxy)isonicotinamide
CID 134265289
US12053473, Example I-190
CID 155513101
US12053473, Example I-189
CID 155518471

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 123778695) is 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-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(Cl)nc1.
What is the InChIKey of 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is JSQPUCRHYCPRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N5O2/c1-15-6-7-16(27(39)37-20-5-3-4-19(12-20)29(31,32)33)10-21(15)22-11-18-14-36-28(34)38-25(18)24(26(22)40-2)17-8-9-23(30)35-13-17/h3-14H,1-2H3,(H,37,39)(H2,34,36,38).
What are the key properties of 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 563.97 g/mol, XLogP of 7.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-(6-chloro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123778695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).