N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide

C26H30N6O2 — CID 25063025

IUPACN-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide
SMILESCCN(CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1
InChIInChI=1S/C26H30N6O2/c1-3-32(4-2)18-5-19-34-23-12-10-22(11-13-23)30-26-29-16-14-24(31-26)20-6-8-21(9-7-20)25(33)28-17-15-27/h6-14,16H,3-5,17-19H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyGZEDYEUOAMGZBJ-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.25
Rot. Bonds12

About N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide (PubChem CID 25063025) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide
PubChem CID25063025
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC NameN-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide
SMILESCCN(CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1
InChIInChI=1S/C26H30N6O2/c1-3-32(4-2)18-5-19-34-23-12-10-22(11-13-23)30-26-29-16-14-24(31-26)20-6-8-21(9-7-20)25(33)28-17-15-27/h6-14,16H,3-5,17-19H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyGZEDYEUOAMGZBJ-UHFFFAOYSA-N
XLogP4.25
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide (CID 25063025) is N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide is CCN(CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide?
The InChIKey is GZEDYEUOAMGZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-3-32(4-2)18-5-19-34-23-12-10-22(11-13-23)30-26-29-16-14-24(31-26)20-6-8-21(9-7-20)25(33)28-17-15-27/h6-14,16H,3-5,17-19H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[4-[3-(diethylamino)propoxy]anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25063025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).