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

C25H26F3N3O2S — CID 156737260

IUPAC4-[(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
SMILESCOC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CSC2)C1
InChIInChI=1S/C25H26F3N3O2S/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(33-3)9-24(10-25)11-34-12-24/h4-6,8,13-14,21H,7,9-12H2,1-3H3/t14-/m0/s1
InChIKeyKSBMXDCUFVTKPB-AWEZNQCLSA-N
MW489.56 g/mol
LogP5.12
Rot. Bonds6

About 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

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 (PubChem CID 156737260) has the molecular formula C25H26F3N3O2S and a molecular weight of 489.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID156737260
Molecular FormulaC25H26F3N3O2S
Molecular Weight489.56 g/mol
Exact Mass489.17
IUPAC Name4-[(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
SMILESCOC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CSC2)C1
InChIInChI=1S/C25H26F3N3O2S/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(33-3)9-24(10-25)11-34-12-24/h4-6,8,13-14,21H,7,9-12H2,1-3H3/t14-/m0/s1
InChIKeyKSBMXDCUFVTKPB-AWEZNQCLSA-N
XLogP5.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CSC2)C1.
What is the InChIKey of 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?
The InChIKey is KSBMXDCUFVTKPB-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26F3N3O2S/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(33-3)9-24(10-25)11-34-12-24/h4-6,8,13-14,21H,7,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 489.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156737260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).