4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide

C28H27F3N6O2 — CID 46868956

IUPAC4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N6O2/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-20(15-18)35-27(39)17-9-11-19(12-10-17)28(29,30)31/h3-12,15-16,23H,13-14H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyBMYPGRZADREWCU-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.10
Rot. Bonds9

About 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide

4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 46868956) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
PubChem CID46868956
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N6O2/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-20(15-18)35-27(39)17-9-11-19(12-10-17)28(29,30)31/h3-12,15-16,23H,13-14H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyBMYPGRZADREWCU-UHFFFAOYSA-N
XLogP5.10
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 46868956) is 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is CN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The InChIKey is BMYPGRZADREWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-20(15-18)35-27(39)17-9-11-19(12-10-17)28(29,30)31/h3-12,15-16,23H,13-14H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36).
What are the key properties of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 536.56 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46868956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).