4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one

C21H24N6OS — CID 166802755

IUPAC4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
SMILESCNCCNc1ccc2nc(-c3c(NC4CCC4)c4cscc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C21H24N6OS/c1-22-7-8-23-13-5-6-15-16(9-13)26-20(25-15)18-19(24-12-3-2-4-12)14-10-29-11-17(14)27-21(18)28/h5-6,9-12,22-24H,2-4,7-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyOEVRKSFNCKMCRB-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.73
Rot. Bonds7

About 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one

4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one (PubChem CID 166802755) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one.

Molecular Properties

Compound Name4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
PubChem CID166802755
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
SMILESCNCCNc1ccc2nc(-c3c(NC4CCC4)c4cscc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C21H24N6OS/c1-22-7-8-23-13-5-6-15-16(9-13)26-20(25-15)18-19(24-12-3-2-4-12)14-10-29-11-17(14)27-21(18)28/h5-6,9-12,22-24H,2-4,7-8H2,1H3,(H,25,26)(H,27,28)
InChIKeyOEVRKSFNCKMCRB-UHFFFAOYSA-N
XLogP3.73
TPSA97.63 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one 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

6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 166802762
6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
CID 136599502
4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-1H-quinolin-2-one
CID 89453662
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(6-hydroxy-1H-benzimidazol-2-yl)-1H-quinolin-2-one
CID 135520151
6-chloro-3-(6-chloro-1H-benzimidazol-2-yl)-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
CID 136599580
4-(cyclopentylamino)-3-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 137288833
3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
CID 89453325
4-[[(1R,3R)-3-hydroxycyclopentyl]amino]-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7H-thieno[2,3-b]pyridin-6-one
CID 137292823
N-[2-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-2-oxo-1H-quinolin-7-yl]amino]ethyl]acetamide
CID 89453371
3-(1H-benzimidazol-2-yl)-6-methyl-4-(piperidin-4-ylamino)-1H-quinolin-2-one
CID 135489323
6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 137297808
4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]-3-(1H-benzimidazol-2-yl)-6-fluoro-7-(2-hydroxyethylamino)-1H-quinolin-2-one
CID 89453736

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one?
The IUPAC name of 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one (CID 166802755) is 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one.
What is the SMILES notation for 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one?
The canonical SMILES for 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one is CNCCNc1ccc2nc(-c3c(NC4CCC4)c4cscc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one?
The InChIKey is OEVRKSFNCKMCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-22-7-8-23-13-5-6-15-16(9-13)26-20(25-15)18-19(24-12-3-2-4-12)14-10-29-11-17(14)27-21(18)28/h5-6,9-12,22-24H,2-4,7-8H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one?
4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one has a molecular weight of 408.53 g/mol, XLogP of 3.73, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one is sourced from PubChem (CID 166802755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).