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

C24H22FN7O — CID 118483113

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3cn[nH]c3c2)c1=O
InChIInChI=1S/C24H22FN7O/c1-31-23(33)21(14-2-5-17-13-28-30-20(17)11-14)22(15-3-4-16(12-26)19(25)10-15)29-24(31)32-8-6-18(27)7-9-32/h2-5,10-11,13,18H,6-9,27H2,1H3,(H,28,30)
InChIKeyOWFYKUAMNLBJNG-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.93
Rot. Bonds3

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

4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483113) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483113
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3cn[nH]c3c2)c1=O
InChIInChI=1S/C24H22FN7O/c1-31-23(33)21(14-2-5-17-13-28-30-20(17)11-14)22(15-3-4-16(12-26)19(25)10-15)29-24(31)32-8-6-18(27)7-9-32/h2-5,10-11,13,18H,6-9,27H2,1H3,(H,28,30)
InChIKeyOWFYKUAMNLBJNG-UHFFFAOYSA-N
XLogP2.93
TPSA116.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.93
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)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483113) is 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is Cn1c(N2CCC(N)CC2)nc(-c2ccc(C#N)c(F)c2)c(-c2ccc3cn[nH]c3c2)c1=O.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OWFYKUAMNLBJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-31-23(33)21(14-2-5-17-13-28-30-20(17)11-14)22(15-3-4-16(12-26)19(25)10-15)29-24(31)32-8-6-18(27)7-9-32/h2-5,10-11,13,18H,6-9,27H2,1H3,(H,28,30).
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 443.49 g/mol, XLogP of 2.93, 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)-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).