3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C30H32F3N5O2 — CID 58829856

IUPAC3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H32F3N5O2/c1-4-38(5-2)13-6-14-40-27-12-10-23(17-25(27)30(31,32)33)36-28(39)21-8-7-19(3)24(16-21)20-9-11-26-22(15-20)18-35-29(34)37-26/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,36,39)(H2,34,35,37)
InChIKeyZROQZUUXLXHYOC-UHFFFAOYSA-N
MW551.61 g/mol
LogP6.57
Rot. Bonds10

About 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 58829856) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
PubChem CID58829856
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2)cc1C(F)(F)F
InChIInChI=1S/C30H32F3N5O2/c1-4-38(5-2)13-6-14-40-27-12-10-23(17-25(27)30(31,32)33)36-28(39)21-8-7-19(3)24(16-21)20-9-11-26-22(15-20)18-35-29(34)37-26/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,36,39)(H2,34,35,37)
InChIKeyZROQZUUXLXHYOC-UHFFFAOYSA-N
XLogP6.57
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.61
LogP ≤ 56.57
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 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 58829856) is 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(-c3ccc4nc(N)ncc4c3)c2)cc1C(F)(F)F.
What is the InChIKey of 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
The InChIKey is ZROQZUUXLXHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-4-38(5-2)13-6-14-40-27-12-10-23(17-25(27)30(31,32)33)36-28(39)21-8-7-19(3)24(16-21)20-9-11-26-22(15-20)18-35-29(34)37-26/h7-12,15-18H,4-6,13-14H2,1-3H3,(H,36,39)(H2,34,35,37).
What are the key properties of 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?
3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 551.61 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoquinazolin-6-yl)-N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 58829856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).