6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C23H25F2N5O3 — CID 165398564

IUPAC6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(NCc4cccc(CF)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)C1
InChIInChI=1S/C23H25F2N5O3/c1-14(31)30-8-7-23(12-30,33-3)18-9-17-20(27-13-28-21(17)29(2)22(18)32)26-11-16-6-4-5-15(10-24)19(16)25/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,26,27,28)
InChIKeyXPXQKIQMKQVXDY-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.64
Rot. Bonds6

About 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 165398564) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID165398564
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(NCc4cccc(CF)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)C1
InChIInChI=1S/C23H25F2N5O3/c1-14(31)30-8-7-23(12-30,33-3)18-9-17-20(27-13-28-21(17)29(2)22(18)32)26-11-16-6-4-5-15(10-24)19(16)25/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,26,27,28)
InChIKeyXPXQKIQMKQVXDY-UHFFFAOYSA-N
XLogP2.64
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
acetylene;tert-butyl 3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-3-hydroxypyrrolidine-1-carboxylate
CID 165398539
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-(4-hydroxythian-4-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737432
6-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-4-[[2-fluoro-3-(trifluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 162762869
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-6-[1-(2-hydroxyacetyl)piperidin-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165407608
6-(1-acetyl-4-methoxypiperidin-4-yl)-2,8-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]prop-2-ynyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 165386671
4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737260
6-(3-acetyl-3-azabicyclo[4.1.0]heptan-6-yl)-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 156737378
4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 166827968
6-[(4S)-2-acetyl-5-methoxy-2-azabicyclo[2.2.1]heptan-5-yl]-4-[[3-(difluoromethyl)-2-fluorophenyl]methyl-methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 166129959
4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-6-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrido[2,3-d]pyrimidin-7-one;ethane
CID 162762449

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 165398564) is 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is COC1(c2cc3c(NCc4cccc(CF)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)C1.
What is the InChIKey of 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XPXQKIQMKQVXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-14(31)30-8-7-23(12-30,33-3)18-9-17-20(27-13-28-21(17)29(2)22(18)32)26-11-16-6-4-5-15(10-24)19(16)25/h4-6,9,13H,7-8,10-12H2,1-3H3,(H,26,27,28).
What are the key properties of 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 457.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 165398564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).