4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

C25H23FN6O2 — CID 118483120

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3=O)c1=O
InChIInChI=1S/C25H23FN6O2/c1-31-24(34)21(14-4-5-19-17(10-14)13-29-23(19)33)22(15-2-3-16(12-27)20(26)11-15)30-25(31)32-8-6-18(28)7-9-32/h2-5,10-11,18H,6-9,13,28H2,1H3,(H,29,33)
InChIKeyJYQBASAFLUPIDL-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.30
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483120) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483120
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3=O)c1=O
InChIInChI=1S/C25H23FN6O2/c1-31-24(34)21(14-4-5-19-17(10-14)13-29-23(19)33)22(15-2-3-16(12-27)20(26)11-15)30-25(31)32-8-6-18(28)7-9-32/h2-5,10-11,18H,6-9,13,28H2,1H3,(H,29,33)
InChIKeyJYQBASAFLUPIDL-UHFFFAOYSA-N
XLogP2.30
TPSA117.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483120) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(c2)CNC3=O)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is JYQBASAFLUPIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-31-24(34)21(14-4-5-19-17(10-14)13-29-23(19)33)22(15-2-3-16(12-27)20(26)11-15)30-25(31)32-8-6-18(28)7-9-32/h2-5,10-11,18H,6-9,13,28H2,1H3,(H,29,33).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 458.50 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(1-oxo-2,3-dihydroisoindol-5-yl)pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).