N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide

C25H23N5O2 — CID 161042633

IUPACN-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCCCC4=O)cc3)n2)cc1
InChIInChI=1S/C25H23N5O2/c26-13-15-28-25(32)20-8-6-19(7-9-20)22-12-14-27-23(29-22)17-18-4-10-21(11-5-18)30-16-2-1-3-24(30)31/h4-12,14H,1-3,15-17H2,(H,28,32)
InChIKeyUBBPVFDEKCFJOF-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.50
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide (PubChem CID 161042633) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
PubChem CID161042633
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCCCC4=O)cc3)n2)cc1
InChIInChI=1S/C25H23N5O2/c26-13-15-28-25(32)20-8-6-19(7-9-20)22-12-14-27-23(29-22)17-18-4-10-21(11-5-18)30-16-2-1-3-24(30)31/h4-12,14H,1-3,15-17H2,(H,28,32)
InChIKeyUBBPVFDEKCFJOF-UHFFFAOYSA-N
XLogP3.50
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
CID 158723747
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
4-(2-oxopyrrolidin-1-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]benzamide
CID 51081174
N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161234006
N-(2-methylpropyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18106043
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 55839404
4-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551036
N-methoxy-4-(2-oxopiperidin-1-yl)benzamide
CID 51279408
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
CID 158730778
N-[4-(cyanomethyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9260210

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide (CID 161042633) is N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCCCC4=O)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide?
The InChIKey is UBBPVFDEKCFJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c26-13-15-28-25(32)20-8-6-19(7-9-20)22-12-14-27-23(29-22)17-18-4-10-21(11-5-18)30-16-2-1-3-24(30)31/h4-12,14H,1-3,15-17H2,(H,28,32).
What are the key properties of N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 161042633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).