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

C23H23FN6O2 — CID 118483108

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C23H23FN6O2/c1-29-22(31)20(16-5-6-19(32-2)27-13-16)21(14-3-4-15(12-25)18(24)11-14)28-23(29)30-9-7-17(26)8-10-30/h3-6,11,13,17H,7-10,26H2,1-2H3
InChIKeyOFYGKLHDEFAIDM-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.46
Rot. Bonds4

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

4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483108) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483108
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C23H23FN6O2/c1-29-22(31)20(16-5-6-19(32-2)27-13-16)21(14-3-4-15(12-25)18(24)11-14)28-23(29)30-9-7-17(26)8-10-30/h3-6,11,13,17H,7-10,26H2,1-2H3
InChIKeyOFYGKLHDEFAIDM-UHFFFAOYSA-N
XLogP2.46
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483108) is 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OFYGKLHDEFAIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-29-22(31)20(16-5-6-19(32-2)27-13-16)21(14-3-4-15(12-25)18(24)11-14)28-23(29)30-9-7-17(26)8-10-30/h3-6,11,13,17H,7-10,26H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 434.48 g/mol, XLogP of 2.46, 4 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-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).