6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one

C25H27F4N5O3 — CID 178098117

IUPAC6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ncc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)n1C
InChIInChI=1S/C25H27F4N5O3/c1-12-10-34(11-13(2)37-12)23(35)16-6-20(26)22(30-9-16)31-14(3)17-7-18-21(8-19(17)25(27,28)29)32-15(4)33(5)24(18)36/h6-9,12-14H,10-11H2,1-5H3,(H,30,31)/t12-,13+,14-/m0/s1
InChIKeyMWLFLAWPOLEOOX-MJBXVCDLSA-N
MW521.52 g/mol
LogP4.22
Rot. Bonds4

About 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one

6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one (PubChem CID 178098117) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
PubChem CID178098117
Molecular FormulaC25H27F4N5O3
Molecular Weight521.52 g/mol
Exact Mass521.21
IUPAC Name6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one
SMILESCc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ncc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)n1C
InChIInChI=1S/C25H27F4N5O3/c1-12-10-34(11-13(2)37-12)23(35)16-6-20(26)22(30-9-16)31-14(3)17-7-18-21(8-19(17)25(27,28)29)32-15(4)33(5)24(18)36/h6-9,12-14H,10-11H2,1-5H3,(H,30,31)/t12-,13+,14-/m0/s1
InChIKeyMWLFLAWPOLEOOX-MJBXVCDLSA-N
XLogP4.22
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one (CID 178098117) is 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ncc(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc3F)cc2c(=O)n1C.
What is the InChIKey of 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one?
The InChIKey is MWLFLAWPOLEOOX-MJBXVCDLSA-N. The full InChI is InChI=1S/C25H27F4N5O3/c1-12-10-34(11-13(2)37-12)23(35)16-6-20(26)22(30-9-16)31-14(3)17-7-18-21(8-19(17)25(27,28)29)32-15(4)33(5)24(18)36/h6-9,12-14H,10-11H2,1-5H3,(H,30,31)/t12-,13+,14-/m0/s1.
What are the key properties of 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one?
6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one has a molecular weight of 521.52 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-3-fluoro-2-pyridinyl]amino]ethyl]-2,3-dimethyl-7-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 178098117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).