3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H27F3N4O2 — CID 66899018

IUPAC3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C33H27F3N4O2/c1-20-10-11-22(31(41)38-26-9-5-8-24(16-26)33(34,35)36)14-27(20)28-15-23-18-37-32(39-25-12-13-25)40-29(23)17-30(28)42-19-21-6-3-2-4-7-21/h2-11,14-18,25H,12-13,19H2,1H3,(H,38,41)(H,37,39,40)
InChIKeyKHBGKWAQAONGBJ-UHFFFAOYSA-N
MW568.60 g/mol
LogP8.03
Rot. Bonds8

About 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66899018) has the molecular formula C33H27F3N4O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66899018
Molecular FormulaC33H27F3N4O2
Molecular Weight568.60 g/mol
Exact Mass568.21
IUPAC Name3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CC3)nc2cc1OCc1ccccc1
InChIInChI=1S/C33H27F3N4O2/c1-20-10-11-22(31(41)38-26-9-5-8-24(16-26)33(34,35)36)14-27(20)28-15-23-18-37-32(39-25-12-13-25)40-29(23)17-30(28)42-19-21-6-3-2-4-7-21/h2-11,14-18,25H,12-13,19H2,1H3,(H,38,41)(H,37,39,40)
InChIKeyKHBGKWAQAONGBJ-UHFFFAOYSA-N
XLogP8.03
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66899018) is 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(NC3CC3)nc2cc1OCc1ccccc1.
What is the InChIKey of 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is KHBGKWAQAONGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N4O2/c1-20-10-11-22(31(41)38-26-9-5-8-24(16-26)33(34,35)36)14-27(20)28-15-23-18-37-32(39-25-12-13-25)40-29(23)17-30(28)42-19-21-6-3-2-4-7-21/h2-11,14-18,25H,12-13,19H2,1H3,(H,38,41)(H,37,39,40).
What are the key properties of 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 568.60 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylamino)-7-phenylmethoxyquinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66899018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).