5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide

C30H33F3N6O2 — CID 58829748

IUPAC5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide
SMILESCCOc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N(C)CCCN(C)C
InChIInChI=1S/C30H33F3N6O2/c1-5-41-27-12-8-20(19-7-10-24-21(15-19)18-35-29(34)37-24)16-23(27)28(40)36-25-17-22(30(31,32)33)9-11-26(25)39(4)14-6-13-38(2)3/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,40)(H2,34,35,37)
InChIKeyODSJLSIDHVQHJY-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.94
Rot. Bonds10

About 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide

5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide (PubChem CID 58829748) has the molecular formula C30H33F3N6O2 and a molecular weight of 566.63 g/mol. Its IUPAC name is 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide
PubChem CID58829748
Molecular FormulaC30H33F3N6O2
Molecular Weight566.63 g/mol
Exact Mass566.26
IUPAC Name5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide
SMILESCCOc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N(C)CCCN(C)C
InChIInChI=1S/C30H33F3N6O2/c1-5-41-27-12-8-20(19-7-10-24-21(15-19)18-35-29(34)37-24)16-23(27)28(40)36-25-17-22(30(31,32)33)9-11-26(25)39(4)14-6-13-38(2)3/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,40)(H2,34,35,37)
InChIKeyODSJLSIDHVQHJY-UHFFFAOYSA-N
XLogP5.94
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide?
The IUPAC name of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide (CID 58829748) is 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide?
The canonical SMILES for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide is CCOc1ccc(-c2ccc3nc(N)ncc3c2)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N(C)CCCN(C)C.
What is the InChIKey of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide?
The InChIKey is ODSJLSIDHVQHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-5-41-27-12-8-20(19-7-10-24-21(15-19)18-35-29(34)37-24)16-23(27)28(40)36-25-17-22(30(31,32)33)9-11-26(25)39(4)14-6-13-38(2)3/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,36,40)(H2,34,35,37).
What are the key properties of 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide?
5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide has a molecular weight of 566.63 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-ethoxybenzamide is sourced from PubChem (CID 58829748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).