3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide

C24H27F3N4O2 — CID 155511802

IUPAC3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide
SMILESCNC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC
InChIInChI=1S/C24H27F3N4O2/c1-13(9-22(32)28-4)18-11-19-20(12-21(18)33-5)30-15(3)31-23(19)29-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,28,32)(H,29,30,31)/t13?,14-/m1/s1
InChIKeyIFHZEYAPSFFBDX-ARLHGKGLSA-N
MW460.50 g/mol
LogP5.38
Rot. Bonds7

About 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide

3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide (PubChem CID 155511802) has the molecular formula C24H27F3N4O2 and a molecular weight of 460.50 g/mol. Its IUPAC name is 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide.

Molecular Properties

Compound Name3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide
PubChem CID155511802
Molecular FormulaC24H27F3N4O2
Molecular Weight460.50 g/mol
Exact Mass460.21
IUPAC Name3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide
SMILESCNC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC
InChIInChI=1S/C24H27F3N4O2/c1-13(9-22(32)28-4)18-11-19-20(12-21(18)33-5)30-15(3)31-23(19)29-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,28,32)(H,29,30,31)/t13?,14-/m1/s1
InChIKeyIFHZEYAPSFFBDX-ARLHGKGLSA-N
XLogP5.38
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide?
The IUPAC name of 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide (CID 155511802) is 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide.
What is the SMILES notation for 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide?
The canonical SMILES for 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide is CNC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC.
What is the InChIKey of 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide?
The InChIKey is IFHZEYAPSFFBDX-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-13(9-22(32)28-4)18-11-19-20(12-21(18)33-5)30-15(3)31-23(19)29-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,28,32)(H,29,30,31)/t13?,14-/m1/s1.
What are the key properties of 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide?
3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide has a molecular weight of 460.50 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylbutanamide is sourced from PubChem (CID 155511802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).