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

C24H22FN7O — CID 118626831

IUPAC4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)cc3=O)ccc2n1
InChIInChI=1S/C24H22FN7O/c1-30-14-17-10-19(4-5-21(17)29-30)32-23(33)12-22(31-8-6-18(27)7-9-31)28-24(32)15-2-3-16(13-26)20(25)11-15/h2-5,10-12,14,18H,6-9,27H2,1H3
InChIKeyPDSZKPHSJJBAKV-UHFFFAOYSA-N
MW443.49 g/mol
LogP2.72
Rot. Bonds3

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

4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 118626831) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID118626831
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)cc3=O)ccc2n1
InChIInChI=1S/C24H22FN7O/c1-30-14-17-10-19(4-5-21(17)29-30)32-23(33)12-22(31-8-6-18(27)7-9-31)28-24(32)15-2-3-16(13-26)20(25)11-15/h2-5,10-12,14,18H,6-9,27H2,1H3
InChIKeyPDSZKPHSJJBAKV-UHFFFAOYSA-N
XLogP2.72
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 118626831) is 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is Cn1cc2cc(-n3c(-c4ccc(C#N)c(F)c4)nc(N4CCC(N)CC4)cc3=O)ccc2n1.
What is the InChIKey of 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is PDSZKPHSJJBAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-30-14-17-10-19(4-5-21(17)29-30)32-23(33)12-22(31-8-6-18(27)7-9-31)28-24(32)15-2-3-16(13-26)20(25)11-15/h2-5,10-12,14,18H,6-9,27H2,1H3.
What are the key properties of 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 443.49 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-aminopiperidin-1-yl)-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118626831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).