5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide

C27H25F4N5O2 — CID 11663685

IUPAC5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCN(C)CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)ccc1F
InChIInChI=1S/C27H25F4N5O2/c1-36(2)10-3-11-38-24-9-6-19(27(29,30)31)14-23(24)34-25(37)20-13-17(4-7-21(20)28)16-5-8-22-18(12-16)15-33-26(32)35-22/h4-9,12-15H,3,10-11H2,1-2H3,(H,34,37)(H2,32,33,35)
InChIKeyMEOKZQDLMAFCHH-UHFFFAOYSA-N
MW527.52 g/mol
LogP5.62
Rot. Bonds8

About 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide

5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (PubChem CID 11663685) has the molecular formula C27H25F4N5O2 and a molecular weight of 527.52 g/mol. Its IUPAC name is 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
PubChem CID11663685
Molecular FormulaC27H25F4N5O2
Molecular Weight527.52 g/mol
Exact Mass527.19
IUPAC Name5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
SMILESCN(C)CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)ccc1F
InChIInChI=1S/C27H25F4N5O2/c1-36(2)10-3-11-38-24-9-6-19(27(29,30)31)14-23(24)34-25(37)20-13-17(4-7-21(20)28)16-5-8-22-18(12-16)15-33-26(32)35-22/h4-9,12-15H,3,10-11H2,1-2H3,(H,34,37)(H2,32,33,35)
InChIKeyMEOKZQDLMAFCHH-UHFFFAOYSA-N
XLogP5.62
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The IUPAC name of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide (CID 11663685) is 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide.
What is the SMILES notation for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The canonical SMILES for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is CN(C)CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)ccc1F.
What is the InChIKey of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
The InChIKey is MEOKZQDLMAFCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O2/c1-36(2)10-3-11-38-24-9-6-19(27(29,30)31)14-23(24)34-25(37)20-13-17(4-7-21(20)28)16-5-8-22-18(12-16)15-33-26(32)35-22/h4-9,12-15H,3,10-11H2,1-2H3,(H,34,37)(H2,32,33,35).
What are the key properties of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide?
5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide has a molecular weight of 527.52 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide is sourced from PubChem (CID 11663685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).