4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C24H24F2N6O2 — CID 118483079

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCOc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H24F2N6O2/c1-3-34-22-19(26)11-16(13-29-22)20-21(14-4-5-15(12-27)18(25)10-14)30-24(31(2)23(20)33)32-8-6-17(28)7-9-32/h4-5,10-11,13,17H,3,6-9,28H2,1-2H3
InChIKeyWNBPGQUBKFFGEN-UHFFFAOYSA-N
MW466.49 g/mol
LogP2.99
Rot. Bonds5

About 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483079) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483079
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCOc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H24F2N6O2/c1-3-34-22-19(26)11-16(13-29-22)20-21(14-4-5-15(12-27)18(25)10-14)30-24(31(2)23(20)33)32-8-6-17(28)7-9-32/h4-5,10-11,13,17H,3,6-9,28H2,1-2H3
InChIKeyWNBPGQUBKFFGEN-UHFFFAOYSA-N
XLogP2.99
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile with MolForge

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Related Compounds

US10023543, Example 8
CID 118483108
US9573930, Example 92
CID 118483109
US10023543, Example 58
CID 118483121
US10023543, Example 61
CID 118483150
US9771329, Example 94
CID 118483189
US10023543, Example 26
CID 118489133
US10023543, Example 93
CID 123326541
US10023543, Example 94
CID 123453714
US10023543, Example 92
CID 123491572
US10023543, Example 115
CID 118483088
US10023543, Example 3
CID 118483192
US10023543, Example 62
CID 118489137

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483079) is 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CCOc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is WNBPGQUBKFFGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c1-3-34-22-19(26)11-16(13-29-22)20-21(14-4-5-15(12-27)18(25)10-14)30-24(31(2)23(20)33)32-8-6-17(28)7-9-32/h4-5,10-11,13,17H,3,6-9,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 466.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-5-fluoro-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).