6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

C25H28F3N5O3 — CID 170392894

IUPAC6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C25H28F3N5O3/c1-14(16-6-5-7-17(20(16)26)21(27)28)31-22-18-12-19(24(35)32(3)23(18)30-13-29-22)25(36-4)8-10-33(11-9-25)15(2)34/h5-7,12-14,21H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyAIRPCWJCHJHCRA-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.06
Rot. Bonds6

About 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one

6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170392894) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170392894
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCOC1(c2cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)CC1
InChIInChI=1S/C25H28F3N5O3/c1-14(16-6-5-7-17(20(16)26)21(27)28)31-22-18-12-19(24(35)32(3)23(18)30-13-29-22)25(36-4)8-10-33(11-9-25)15(2)34/h5-7,12-14,21H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyAIRPCWJCHJHCRA-UHFFFAOYSA-N
XLogP4.06
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-4-hydroxypiperidin-1-yl]ethanone
CID 176827309
6-(1-acetyl-3-methoxypyrrolidin-3-yl)-4-[[2-fluoro-3-(fluoromethyl)phenyl]methylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165398564
3-(1-acetyl-4-methoxypiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[3-(dimethylamino)prop-1-ynyl]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 170760533
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(6-hydroxy-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 160617723
1-acetyl-3-[4-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]pyrrolidine-3-carbonitrile
CID 165407456
6-[(3S)-1-acetyl-3-methoxypyrrolidin-3-yl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxy-1-methylquinazolin-2-one
CID 167022945
4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrido[2,3-d]pyrimidin-7-one
CID 162475447
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
3-(1-acetyl-4-fluoropiperidin-4-yl)-5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-[2-(dimethylamino)ethoxy]-1,7-dimethyl-1,6-naphthyridin-2-one
CID 170760520
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
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
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

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 170392894) is 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is COC1(c2cc3c(NC(C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CCN(C(C)=O)CC1.
What is the InChIKey of 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AIRPCWJCHJHCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-14(16-6-5-7-17(20(16)26)21(27)28)31-22-18-12-19(24(35)32(3)23(18)30-13-29-22)25(36-4)8-10-33(11-9-25)15(2)34/h5-7,12-14,21H,8-11H2,1-4H3,(H,29,30,31).
What are the key properties of 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one?
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 503.53 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170392894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).