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

C28H27F3N6O3 — CID 66762832

IUPAC4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N6O3/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-19(15-18)35-27(39)17-9-11-20(12-10-17)40-28(29,30)31/h3-12,15-16,23H,13-14H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyDHNFKQPWVFBZIL-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.98
Rot. Bonds10

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

4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 66762832) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
PubChem CID66762832
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Name4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C28H27F3N6O3/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-19(15-18)35-27(39)17-9-11-20(12-10-17)40-28(29,30)31/h3-12,15-16,23H,13-14H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyDHNFKQPWVFBZIL-UHFFFAOYSA-N
XLogP4.98
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 66762832) is 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is CN(C)CCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The InChIKey is DHNFKQPWVFBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-37(2)14-13-23(36-26-22-8-4-7-21(25(32)38)24(22)33-16-34-26)18-5-3-6-19(15-18)35-27(39)17-9-11-20(12-10-17)40-28(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-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).