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

C26H25FN6O — CID 118483125

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(ccn3C)c2)c1=O
InChIInChI=1S/C26H25FN6O/c1-31-10-7-16-13-17(5-6-22(16)31)23-24(18-3-4-19(15-28)21(27)14-18)30-26(32(2)25(23)34)33-11-8-20(29)9-12-33/h3-7,10,13-14,20H,8-9,11-12,29H2,1-2H3
InChIKeyNIHAWAXUYJECBS-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.54
Rot. Bonds3

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

4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483125) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483125
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(ccn3C)c2)c1=O
InChIInChI=1S/C26H25FN6O/c1-31-10-7-16-13-17(5-6-22(16)31)23-24(18-3-4-19(15-28)21(27)14-18)30-26(32(2)25(23)34)33-11-8-20(29)9-12-33/h3-7,10,13-14,20H,8-9,11-12,29H2,1-2H3
InChIKeyNIHAWAXUYJECBS-UHFFFAOYSA-N
XLogP3.54
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
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-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483125) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3c(ccn3C)c2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is NIHAWAXUYJECBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-31-10-7-16-13-17(5-6-22(16)31)23-24(18-3-4-19(15-28)21(27)14-18)30-26(32(2)25(23)34)33-11-8-20(29)9-12-33/h3-7,10,13-14,20H,8-9,11-12,29H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 456.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 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-5-(1-methylindol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).