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

C29H21F4N5O2 — CID 66898242

IUPAC3-[2-amino-8-(6-fluoro-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(F)nc1
InChIInChI=1S/C29H21F4N5O2/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)
InChIKeyGXXIHXFHEOQJAO-UHFFFAOYSA-N
MW547.51 g/mol
LogP6.67
Rot. Bonds5

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

3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898242) has the molecular formula C29H21F4N5O2 and a molecular weight of 547.51 g/mol. Its IUPAC name is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898242
Molecular FormulaC29H21F4N5O2
Molecular Weight547.51 g/mol
Exact Mass547.16
IUPAC Name3-[2-amino-8-(6-fluoro-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(F)nc1
InChIInChI=1S/C29H21F4N5O2/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)
InChIKeyGXXIHXFHEOQJAO-UHFFFAOYSA-N
XLogP6.67
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 71463554
CID 71463554
CID 16108986
CID 16108986
CID 16108987
CID 16108987
CID 137333967
CID 137333967
CID 164914982
CID 164914982
CID 16086101
CID 16086101
CID 16086104
CID 16086104
CID 72724930
CID 72724930
CID 72724932
CID 72724932
CID 76314165
CID 76314165
CID 76314166
CID 76314166
CID 76314167
CID 76314167

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898242) is 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(6-fluoro-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(F)nc1.
What is the InChIKey of 3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GXXIHXFHEOQJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O2/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-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-8-(6-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 547.51 g/mol, XLogP of 6.67, 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-fluoro-3-pyridinyl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).