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

C29H22F3N5O2 — CID 66898193

IUPAC3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cccnc1
InChIInChI=1S/C29H22F3N5O2/c1-16-8-9-17(27(38)36-21-7-3-6-20(13-21)29(30,31)32)11-22(16)23-12-19-15-35-28(33)37-25(19)24(26(23)39-2)18-5-4-10-34-14-18/h3-15H,1-2H3,(H,36,38)(H2,33,35,37)
InChIKeyDVMLHTKCFRJCCN-UHFFFAOYSA-N
MW529.52 g/mol
LogP6.53
Rot. Bonds5

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

3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898193) has the molecular formula C29H22F3N5O2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898193
Molecular FormulaC29H22F3N5O2
Molecular Weight529.52 g/mol
Exact Mass529.17
IUPAC Name3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cccnc1
InChIInChI=1S/C29H22F3N5O2/c1-16-8-9-17(27(38)36-21-7-3-6-20(13-21)29(30,31)32)11-22(16)23-12-19-15-35-28(33)37-25(19)24(26(23)39-2)18-5-4-10-34-14-18/h3-15H,1-2H3,(H,36,38)(H2,33,35,37)
InChIKeyDVMLHTKCFRJCCN-UHFFFAOYSA-N
XLogP6.53
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898193) is 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cccnc1.
What is the InChIKey of 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DVMLHTKCFRJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2/c1-16-8-9-17(27(38)36-21-7-3-6-20(13-21)29(30,31)32)11-22(16)23-12-19-15-35-28(33)37-25(19)24(26(23)39-2)18-5-4-10-34-14-18/h3-15H,1-2H3,(H,36,38)(H2,33,35,37).
What are the key properties of 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 529.52 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-methoxy-8-pyridin-3-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).