3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C32H24F3N5O2 — CID 66898821

IUPAC3-[2-amino-8-(1H-indol-5-yl)-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-c1ccc2[nH]ccc2c1
InChIInChI=1S/C32H24F3N5O2/c1-17-6-7-20(30(41)39-23-5-3-4-22(15-23)32(33,34)35)13-24(17)25-14-21-16-38-31(36)40-28(21)27(29(25)42-2)19-8-9-26-18(12-19)10-11-37-26/h3-16,37H,1-2H3,(H,39,41)(H2,36,38,40)
InChIKeyDFZPPCGJZHYJEL-UHFFFAOYSA-N
MW567.57 g/mol
LogP7.62
Rot. Bonds5

About 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66898821) has the molecular formula C32H24F3N5O2 and a molecular weight of 567.57 g/mol. Its IUPAC name is 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66898821
Molecular FormulaC32H24F3N5O2
Molecular Weight567.57 g/mol
Exact Mass567.19
IUPAC Name3-[2-amino-8-(1H-indol-5-yl)-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-c1ccc2[nH]ccc2c1
InChIInChI=1S/C32H24F3N5O2/c1-17-6-7-20(30(41)39-23-5-3-4-22(15-23)32(33,34)35)13-24(17)25-14-21-16-38-31(36)40-28(21)27(29(25)42-2)19-8-9-26-18(12-19)10-11-37-26/h3-16,37H,1-2H3,(H,39,41)(H2,36,38,40)
InChIKeyDFZPPCGJZHYJEL-UHFFFAOYSA-N
XLogP7.62
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66898821) is 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-8-(1H-indol-5-yl)-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-c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DFZPPCGJZHYJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N5O2/c1-17-6-7-20(30(41)39-23-5-3-4-22(15-23)32(33,34)35)13-24(17)25-14-21-16-38-31(36)40-28(21)27(29(25)42-2)19-8-9-26-18(12-19)10-11-37-26/h3-16,37H,1-2H3,(H,39,41)(H2,36,38,40).
What are the key properties of 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 567.57 g/mol, XLogP of 7.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-8-(1H-indol-5-yl)-7-methoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66898821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).