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

Related Compounds

N-(5-cyano-2-pyridinyl)-7-formyl-6-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036366
6-[[acetyl(methyl)amino]methyl]-N-(5-cyano-2-pyridinyl)-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036488
N-[5-cyano-4-[[(2R)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036588
N-[5-cyano-4-[[(2S)-1-methoxypropan-2-yl]amino]-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118037177
N-(5-cyano-2-pyridinyl)-6-[(dimethylamino)methyl]-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118041381
3-[5-Cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
CID 122573643
N-[5-cyano-4-(propan-2-ylamino)-2-pyridinyl]-7-formyl-6-[(4-methyl-2-oxopiperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036680
(S)-N-(5-cyano-4-((2-methoxyethyl)amino)pyridin-2-yl)-7-formyl-2-methyl-6-((4-methyl-2-oxopiperazin-1-yl)methyl)-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118037040
N-[5-cyano-4-[3-(dimethylamino)pyrrolidin-1-yl]-2-pyridinyl]-7-formyl-6-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 155519199
N-(5-cyano-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)pyridin-2-yl)-7-formyl-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118036627
US11667631, Example 63
CID 132156624
US11667631, Example 64
CID 132156655

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).