3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C38H36N12O6 — CID 122573662

IUPAC3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1.CN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1
InChIInChI=1S/2C19H18N6O3/c2*1-24(19(28)23-16-6-4-13(9-20)10-21-16)17-7-5-14(15(12-26)22-17)11-25-8-2-3-18(25)27/h2*4-7,10,12H,2-3,8,11H2,1H3,(H,21,23,28)
InChIKeyUJKMRKORQJIVNH-UHFFFAOYSA-N
MW756.78 g/mol
LogP3.90
Rot. Bonds10

About 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 122573662) has the molecular formula C38H36N12O6 and a molecular weight of 756.78 g/mol. Its IUPAC name is 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID122573662
Molecular FormulaC38H36N12O6
Molecular Weight756.78 g/mol
Exact Mass756.29
IUPAC Name3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1.CN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1
InChIInChI=1S/2C19H18N6O3/c2*1-24(19(28)23-16-6-4-13(9-20)10-21-16)17-7-5-14(15(12-26)22-17)11-25-8-2-3-18(25)27/h2*4-7,10,12H,2-3,8,11H2,1H3,(H,21,23,28)
InChIKeyUJKMRKORQJIVNH-UHFFFAOYSA-N
XLogP3.90
TPSA238.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea 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 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 122573662) is 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1.CN(C(=O)Nc1ccc(C#N)cn1)c1ccc(CN2CCCC2=O)c(C=O)n1.
What is the InChIKey of 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is UJKMRKORQJIVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N6O3/c2*1-24(19(28)23-16-6-4-13(9-20)10-21-16)17-7-5-14(15(12-26)22-17)11-25-8-2-3-18(25)27/h2*4-7,10,12H,2-3,8,11H2,1H3,(H,21,23,28).
What are the key properties of 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 756.78 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-pyridinyl)-1-[6-formyl-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 122573662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).