4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one

C25H25F3N4O2 — CID 158729929

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c1cc(C1=C[C@H]3CCC[C@@H](C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H25F3N4O2/c1-13(17-7-4-8-18(21(17)26)22(27)28)31-23-20-11-19(25(33)32(2)24(20)30-12-29-23)14-9-15-5-3-6-16(10-14)34-15/h4,7-9,11-13,15-16,22H,3,5-6,10H2,1-2H3,(H,29,30,31)/t13-,15-,16+/m1/s1
InChIKeyIKYVDAYFFRCSIZ-BMFZPTHFSA-N
MW470.50 g/mol
LogP5.30
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158729929) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID158729929
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](Nc1ncnc2c1cc(C1=C[C@H]3CCC[C@@H](C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C25H25F3N4O2/c1-13(17-7-4-8-18(21(17)26)22(27)28)31-23-20-11-19(25(33)32(2)24(20)30-12-29-23)14-9-15-5-3-6-16(10-14)34-15/h4,7-9,11-13,15-16,22H,3,5-6,10H2,1-2H3,(H,29,30,31)/t13-,15-,16+/m1/s1
InChIKeyIKYVDAYFFRCSIZ-BMFZPTHFSA-N
XLogP5.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-methylamino]-8-methyl-6-[(1R,5S)-9-oxa-3-azabicyclo[3.3.1]non-6-en-7-yl]pyrido[2,3-d]pyrimidin-7-one
CID 162763051
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
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-(1-methylsulfonylpiperidin-4-yl)-2,3,4,5,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827295
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-piperidin-1-yl-2-propylpyrido[2,3-d]pyrimidin-7-one
CID 158048478
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]prop-2-ynyl]amino]-6-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 165386592
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
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
CID 177315245
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
8-cyclopropyl-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(1-methylcyclopropyl)pyrido[4,3-d]pyrimidin-7-one
CID 138751159

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one (CID 158729929) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one is C[C@@H](Nc1ncnc2c1cc(C1=C[C@H]3CCC[C@@H](C1)O3)c(=O)n2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IKYVDAYFFRCSIZ-BMFZPTHFSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-13(17-7-4-8-18(21(17)26)22(27)28)31-23-20-11-19(25(33)32(2)24(20)30-12-29-23)14-9-15-5-3-6-16(10-14)34-15/h4,7-9,11-13,15-16,22H,3,5-6,10H2,1-2H3,(H,29,30,31)/t13-,15-,16+/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 470.50 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158729929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).