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

C28H21F3N6O2 — CID 66921723

IUPAC3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnccn1
InChIInChI=1S/C28H21F3N6O2/c1-15-6-7-16(26(38)36-19-5-3-4-18(12-19)28(29,30)31)10-20(15)21-11-17-13-35-27(32)37-24(17)23(25(21)39-2)22-14-33-8-9-34-22/h3-14H,1-2H3,(H,36,38)(H2,32,35,37)
InChIKeyDXAMCAIJVQCWPP-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.92
Rot. Bonds5

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

3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66921723) has the molecular formula C28H21F3N6O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66921723
Molecular FormulaC28H21F3N6O2
Molecular Weight530.51 g/mol
Exact Mass530.17
IUPAC Name3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1cnccn1
InChIInChI=1S/C28H21F3N6O2/c1-15-6-7-16(26(38)36-19-5-3-4-18(12-19)28(29,30)31)10-20(15)21-11-17-13-35-27(32)37-24(17)23(25(21)39-2)22-14-33-8-9-34-22/h3-14H,1-2H3,(H,36,38)(H2,32,35,37)
InChIKeyDXAMCAIJVQCWPP-UHFFFAOYSA-N
XLogP5.92
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66921723) is 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-amino-7-methoxy-8-pyrazin-2-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-c1cnccn1.
What is the InChIKey of 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DXAMCAIJVQCWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2/c1-15-6-7-16(26(38)36-19-5-3-4-18(12-19)28(29,30)31)10-20(15)21-11-17-13-35-27(32)37-24(17)23(25(21)39-2)22-14-33-8-9-34-22/h3-14H,1-2H3,(H,36,38)(H2,32,35,37).
What are the key properties of 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 530.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-7-methoxy-8-pyrazin-2-ylquinazolin-6-yl)-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66921723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).