4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C22H23F3N4O — CID 138751140

IUPAC4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C(CCF)n1cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3)nc(C)nc2cc1=O
InChIInChI=1S/C22H23F3N4O/c1-13(8-9-23)29-12-18-19(11-20(29)30)27-15(3)28-21(18)26-14(2)16-6-5-7-17(10-16)22(4,24)25/h5-7,10-12,14H,1,8-9H2,2-4H3,(H,26,27,28)/t14-/m1/s1
InChIKeyIYEXROHQACFECF-CQSZACIVSA-N
MW416.45 g/mol
LogP5.22
Rot. Bonds7

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138751140) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138751140
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESC=C(CCF)n1cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3)nc(C)nc2cc1=O
InChIInChI=1S/C22H23F3N4O/c1-13(8-9-23)29-12-18-19(11-20(29)30)27-15(3)28-21(18)26-14(2)16-6-5-7-17(10-16)22(4,24)25/h5-7,10-12,14H,1,8-9H2,2-4H3,(H,26,27,28)/t14-/m1/s1
InChIKeyIYEXROHQACFECF-CQSZACIVSA-N
XLogP5.22
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-2-methyl-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751127
2-methyl-6-morpholin-4-yl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 164555136
1-[4-[4-[1-[3-(1,1-difluoroethyl)phenyl]ethylamino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanone
CID 175335363
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
6-[1-(fluoromethyl)cyclopropyl]-2-methyl-4-[1-[2-methyl-3-(trifluoromethylsulfonyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428447
6-(3,3-difluorocyclobutyl)-2-methyl-4-[1-[3-(pentafluoro-λ6-sulfanyl)phenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 170428496
2-[4-[[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1-pyridinyl]-N,N-dimethylacetamide
CID 166541137
2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
CID 174192452
5-[4-[[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethyl]amino]-2,7-dimethylpyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 164917184
7-methoxy-2-methyl-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163808557
6-(3-hydroxycyclobutyl)-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138750575
5-[4-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylamino]-2-methyl-7H-pyrazolo[3,4-h]quinazolin-6-yl]-1-methylpyridin-2-one
CID 174222492

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138751140) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one is C=C(CCF)n1cc2c(N[C@H](C)c3cccc(C(C)(F)F)c3)nc(C)nc2cc1=O.
What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IYEXROHQACFECF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-13(8-9-23)29-12-18-19(11-20(29)30)27-15(3)28-21(18)26-14(2)16-6-5-7-17(10-16)22(4,24)25/h5-7,10-12,14H,1,8-9H2,2-4H3,(H,26,27,28)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 416.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(4-fluorobut-1-en-2-yl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138751140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).