4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C27H24F4N6O2 — CID 66763122

IUPAC4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H24F4N6O2/c1-37(2)13-22(36-25-20-8-4-7-19(24(32)38)23(20)33-14-34-25)15-5-3-6-17(11-15)35-26(39)18-10-9-16(12-21(18)28)27(29,30)31/h3-12,14,22H,13H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyDHEDUDJQNPBXHX-UHFFFAOYSA-N
MW540.52 g/mol
LogP4.85
Rot. Bonds8

About 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 66763122) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
PubChem CID66763122
Molecular FormulaC27H24F4N6O2
Molecular Weight540.52 g/mol
Exact Mass540.19
IUPAC Name4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
SMILESCN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C27H24F4N6O2/c1-37(2)13-22(36-25-20-8-4-7-19(24(32)38)23(20)33-14-34-25)15-5-3-6-17(11-15)35-26(39)18-10-9-16(12-21(18)28)27(29,30)31/h3-12,14,22H,13H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36)
InChIKeyDHEDUDJQNPBXHX-UHFFFAOYSA-N
XLogP4.85
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 66763122) is 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is DHEDUDJQNPBXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-37(2)13-22(36-25-20-8-4-7-19(24(32)38)23(20)33-14-34-25)15-5-3-6-17(11-15)35-26(39)18-10-9-16(12-21(18)28)27(29,30)31/h3-12,14,22H,13H2,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36).
What are the key properties of 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 540.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).