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

C25H24FN7O — CID 118489143

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C25H24FN7O/c1-31-14-18-11-15(5-6-21(18)30-31)22-23(16-3-4-17(13-27)20(26)12-16)29-25(32(2)24(22)34)33-9-7-19(28)8-10-33/h3-6,11-12,14,19H,7-10,28H2,1-2H3
InChIKeyVTSOJKLAMFHAQV-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.94
Rot. Bonds3

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

4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489143) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489143
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C25H24FN7O/c1-31-14-18-11-15(5-6-21(18)30-31)22-23(16-3-4-17(13-27)20(26)12-16)29-25(32(2)24(22)34)33-9-7-19(28)8-10-33/h3-6,11-12,14,19H,7-10,28H2,1-2H3
InChIKeyVTSOJKLAMFHAQV-UHFFFAOYSA-N
XLogP2.94
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.94
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)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489143) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1cc2cc(-c3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)n(C)c3=O)ccc2n1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is VTSOJKLAMFHAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-31-14-18-11-15(5-6-21(18)30-31)22-23(16-3-4-17(13-27)20(26)12-16)29-25(32(2)24(22)34)33-9-7-19(28)8-10-33/h3-6,11-12,14,19H,7-10,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 457.51 g/mol, XLogP of 2.94, 3 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)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).