3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C33H28F4N6O3 — CID 66898887

IUPAC3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1
InChIInChI=1S/C33H28F4N6O3/c1-18-3-4-19(31(44)41-25-15-22(33(35,36)37)6-7-26(25)43-9-11-46-12-10-43)13-23(18)24-14-21-17-40-32(38)42-29(21)28(30(24)45-2)20-5-8-27(34)39-16-20/h3-8,13-17H,9-12H2,1-2H3,(H,41,44)(H2,38,40,42)
InChIKeyPWWZXCUAABAPQK-UHFFFAOYSA-N
MW632.62 g/mol
LogP6.50
Rot. Bonds6

About 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898887) has the molecular formula C33H28F4N6O3 and a molecular weight of 632.62 g/mol. Its IUPAC name is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID66898887
Molecular FormulaC33H28F4N6O3
Molecular Weight632.62 g/mol
Exact Mass632.22
IUPAC Name3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1
InChIInChI=1S/C33H28F4N6O3/c1-18-3-4-19(31(44)41-25-15-22(33(35,36)37)6-7-26(25)43-9-11-46-12-10-43)13-23(18)24-14-21-17-40-32(38)42-29(21)28(30(24)45-2)20-5-8-27(34)39-16-20/h3-8,13-17H,9-12H2,1-2H3,(H,41,44)(H2,38,40,42)
InChIKeyPWWZXCUAABAPQK-UHFFFAOYSA-N
XLogP6.50
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.62
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(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-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 66898887) is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc2C)cc2cnc(N)nc2c1-c1ccc(F)nc1.
What is the InChIKey of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PWWZXCUAABAPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F4N6O3/c1-18-3-4-19(31(44)41-25-15-22(33(35,36)37)6-7-26(25)43-9-11-46-12-10-43)13-23(18)24-14-21-17-40-32(38)42-29(21)28(30(24)45-2)20-5-8-27(34)39-16-20/h3-8,13-17H,9-12H2,1-2H3,(H,41,44)(H2,38,40,42).
What are the key properties of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 632.62 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).