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

C25H25N7O — CID 118489132

IUPAC4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C25H25N7O/c1-30-15-19-13-18(7-8-21(19)29-30)22-23(17-5-3-16(14-26)4-6-17)28-25(31(2)24(22)33)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3
InChIKeyQELGVPWDFWKEEH-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.80
Rot. Bonds3

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

4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118489132) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118489132
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile
SMILESCn1cc2cc(-c3c(-c4ccc(C#N)cc4)nc(N4CCC(N)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C25H25N7O/c1-30-15-19-13-18(7-8-21(19)29-30)22-23(17-5-3-16(14-26)4-6-17)28-25(31(2)24(22)33)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3
InChIKeyQELGVPWDFWKEEH-UHFFFAOYSA-N
XLogP2.80
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

US10723742, Example 24
CID 135339620
US10723742, Example 110
CID 135339761
US10723742, Example 124
CID 155883760
4-[(3R,4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylindazol-5-yl)pyrrolidin-3-yl]benzonitrile
CID 137633935
4-[(3R,4R)-1-(4-aminocyclohexanecarbonyl)-4-(1-methylindazol-5-yl)pyrrolidin-3-yl]benzonitrile
CID 137648992
4-[(3R,4R)-1-[4-(methylaminomethyl)cyclohexanecarbonyl]-4-(1-methylindazol-5-yl)pyrrolidin-3-yl]benzonitrile
CID 137650599
4-[[2-(4-Aminopiperidin-1-yl)-2-oxoethyl]-[(1-methylindazol-5-yl)methyl]amino]benzonitrile
CID 137658380
US10023543, Example 84
CID 118483078
US10023543, Example 113
CID 118483091
US10023543, Example 35
CID 118483093
US10023543, Example 72
CID 118483095
US9573930, Example 88
CID 118483107

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]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile (CID 118489132) is 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile is Cn1cc2cc(-c3c(-c4ccc(C#N)cc4)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]benzonitrile?
The InChIKey is QELGVPWDFWKEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-30-15-19-13-18(7-8-21(19)29-30)22-23(17-5-3-16(14-26)4-6-17)28-25(31(2)24(22)33)32-11-9-20(27)10-12-32/h3-8,13,15,20H,9-12,27H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-(2-methylindazol-5-yl)-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 439.52 g/mol, XLogP of 2.80, 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]benzonitrile is sourced from PubChem (CID 118489132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).