4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

C23H24N6O2 — CID 118483192

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-28-22(30)20(17-7-8-19(31-2)26-14-17)21(16-5-3-15(13-24)4-6-16)27-23(28)29-11-9-18(25)10-12-29/h3-8,14,18H,9-12,25H2,1-2H3
InChIKeyMJQRQURVBRMRKC-UHFFFAOYSA-N
MW416.49 g/mol
LogP2.32
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483192) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483192
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C23H24N6O2/c1-28-22(30)20(17-7-8-19(31-2)26-14-17)21(16-5-3-15(13-24)4-6-16)27-23(28)29-11-9-18(25)10-12-29/h3-8,14,18H,9-12,25H2,1-2H3
InChIKeyMJQRQURVBRMRKC-UHFFFAOYSA-N
XLogP2.32
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-Amino-8-isopropyl-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8h)-one
CID 52949940
2-amino-8-isopropyl-4-methoxy-6-(6-methoxypyridin-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 52945133
2-[3-(3-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137637770
2-[3-(2-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137642640
2-[3-(4-Methoxyphenyl)piperazin-1-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one;hydrochloride
CID 137651722
6-(6-Methoxy-3-pyridinyl)-4-methyl-2-(methylamino)-8-prop-2-enylpyrido[2,3-d]pyrimidin-7-one
CID 59258850
2-Amino-8-(2-aminoethyl)-6-(6-methoxy-3-pyridinyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258885
8-Cyclopentyl-2-(ethylamino)-6-(6-methoxy-3-pyridinyl)-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 59258906
2-Amino-6-(6-methoxy-3-pyridinyl)-4-methyl-8-(4-oxocyclohexyl)pyrido[2,3-d]pyrimidin-7-one
CID 59258937
US9573930, Example 93
CID 118483079
US10023543, Example 8
CID 118483108
US9573930, Example 92
CID 118483109

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (CID 118483192) is 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cn1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is MJQRQURVBRMRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-28-22(30)20(17-7-8-19(31-2)26-14-17)21(16-5-3-15(13-24)4-6-16)27-23(28)29-11-9-18(25)10-12-29/h3-8,14,18H,9-12,25H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 416.49 g/mol, XLogP of 2.32, 4 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)-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).