4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C25H23FN6O — CID 118483164

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3[nH]ccc3c2)c1=O
InChIInChI=1S/C25H23FN6O/c1-31-24(33)22(16-4-5-21-15(12-16)6-9-29-21)23(17-2-3-18(14-27)20(26)13-17)30-25(31)32-10-7-19(28)8-11-32/h2-6,9,12-13,19,29H,7-8,10-11,28H2,1H3
InChIKeyPDBLBFXYMBGISC-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.53
Rot. Bonds3

About 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483164) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483164
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3[nH]ccc3c2)c1=O
InChIInChI=1S/C25H23FN6O/c1-31-24(33)22(16-4-5-21-15(12-16)6-9-29-21)23(17-2-3-18(14-27)20(26)13-17)30-25(31)32-10-7-19(28)8-11-32/h2-6,9,12-13,19,29H,7-8,10-11,28H2,1H3
InChIKeyPDBLBFXYMBGISC-UHFFFAOYSA-N
XLogP3.53
TPSA103.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483164) is 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3[nH]ccc3c2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is PDBLBFXYMBGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-31-24(33)22(16-4-5-21-15(12-16)6-9-29-21)23(17-2-3-18(14-27)20(26)13-17)30-25(31)32-10-7-19(28)8-11-32/h2-6,9,12-13,19,29H,7-8,10-11,28H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 442.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).