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

C22H22F3N5O2 — CID 162475447

IUPAC4-[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
SMILESCC(Nc1ncnc2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F3N5O2/c1-12(13-4-3-5-14(17(13)23)18(24)25)28-19-15-6-16(30-7-22(8-30)9-32-10-22)21(31)29(2)20(15)27-11-26-19/h3-6,11-12,18H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyKBZOJZWZDMVKBW-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.41
Rot. Bonds5

About 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

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 (PubChem CID 162475447) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID162475447
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name4-[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
SMILESCC(Nc1ncnc2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H22F3N5O2/c1-12(13-4-3-5-14(17(13)23)18(24)25)28-19-15-6-16(30-7-22(8-30)9-32-10-22)21(31)29(2)20(15)27-11-26-19/h3-6,11-12,18H,7-10H2,1-2H3,(H,26,27,28)
InChIKeyKBZOJZWZDMVKBW-UHFFFAOYSA-N
XLogP3.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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]-8-methyl-6-[(1R,5S)-9-oxabicyclo[3.3.1]non-2-en-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 158729929
6-(1-acetyl-4-methoxypiperidin-4-yl)-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 170392894
5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-1-methyl-3-morpholin-4-yl-2-oxo-1,6-naphthyridine-8-carbonitrile
CID 177315245
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
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
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2,8-dimethyl-6-pyridin-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 161168643
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015
N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-4-methyl-7-[1-(trifluoromethyl)cyclopropyl]-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-10-amine
CID 176827396
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-propan-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-4-amine
CID 164918152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ncnc2c1cc(N1CC3(COC3)C1)c(=O)n2C)c1cccc(C(F)F)c1F.
What is the InChIKey of 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?
The InChIKey is KBZOJZWZDMVKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12(13-4-3-5-14(17(13)23)18(24)25)28-19-15-6-16(30-7-22(8-30)9-32-10-22)21(31)29(2)20(15)27-11-26-19/h3-6,11-12,18H,7-10H2,1-2H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 445.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162475447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).