8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

C21H20F5N5O2 — CID 164555148

IUPAC8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(F)c2n1
InChIInChI=1S/C21H20F5N5O2/c1-11(13-4-3-5-15(16(13)22)21(24,25)26)27-19-14-10-31(30-6-8-33-9-7-30)20(32)17(23)18(14)28-12(2)29-19/h3-5,10-11H,6-9H2,1-2H3,(H,27,28,29)/t11-/m1/s1
InChIKeyMRYDOSOHCZGRHK-LLVKDONJSA-N
MW469.41 g/mol
LogP3.54
Rot. Bonds4

About 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one

8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 164555148) has the molecular formula C21H20F5N5O2 and a molecular weight of 469.41 g/mol. Its IUPAC name is 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID164555148
Molecular FormulaC21H20F5N5O2
Molecular Weight469.41 g/mol
Exact Mass469.15
IUPAC Name8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(F)c2n1
InChIInChI=1S/C21H20F5N5O2/c1-11(13-4-3-5-15(16(13)22)21(24,25)26)27-19-14-10-31(30-6-8-33-9-7-30)20(32)17(23)18(14)28-12(2)29-19/h3-5,10-11H,6-9H2,1-2H3,(H,27,28,29)/t11-/m1/s1
InChIKeyMRYDOSOHCZGRHK-LLVKDONJSA-N
XLogP3.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one (CID 164555148) is 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cn(N3CCOCC3)c(=O)c(F)c2n1.
What is the InChIKey of 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is MRYDOSOHCZGRHK-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20F5N5O2/c1-11(13-4-3-5-15(16(13)22)21(24,25)26)27-19-14-10-31(30-6-8-33-9-7-30)20(32)17(23)18(14)28-12(2)29-19/h3-5,10-11H,6-9H2,1-2H3,(H,27,28,29)/t11-/m1/s1.
What are the key properties of 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one?
8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 469.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 164555148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).