4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

C24H23F2N5O2 — CID 118483135

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1c(F)cc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-30-23(32)20(16-11-18(25)22(33-2)19(26)12-16)21(15-5-3-14(13-27)4-6-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKeyWGOCPTMMRBAQIO-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.20
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483135) has the molecular formula C24H23F2N5O2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483135
Molecular FormulaC24H23F2N5O2
Molecular Weight451.48 g/mol
Exact Mass451.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile
SMILESCOc1c(F)cc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C24H23F2N5O2/c1-30-23(32)20(16-11-18(25)22(33-2)19(26)12-16)21(15-5-3-14(13-27)4-6-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3
InChIKeyWGOCPTMMRBAQIO-UHFFFAOYSA-N
XLogP3.20
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile (CID 118483135) is 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is COc1c(F)cc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is WGOCPTMMRBAQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2/c1-30-23(32)20(16-11-18(25)22(33-2)19(26)12-16)21(15-5-3-14(13-27)4-6-15)29-24(30)31-9-7-17(28)8-10-31/h3-6,11-12,17H,7-10,28H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 451.48 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3,5-difluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).