6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one

C22H27N7OS — CID 166802762

IUPAC6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
SMILESCNCCNc1ccc2nc(-c3c(NC4CCNCC4)c4sccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C22H27N7OS/c1-23-9-10-25-14-2-3-15-17(12-14)28-21(27-15)18-19(26-13-4-7-24-8-5-13)20-16(6-11-31-20)29-22(18)30/h2-3,6,11-13,23-25H,4-5,7-10H2,1H3,(H,27,28)(H2,26,29,30)
InChIKeyWMNPQJLCINNAAB-UHFFFAOYSA-N
MW437.57 g/mol
LogP2.93
Rot. Bonds7

About 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one

6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one (PubChem CID 166802762) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
PubChem CID166802762
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
SMILESCNCCNc1ccc2nc(-c3c(NC4CCNCC4)c4sccc4[nH]c3=O)[nH]c2c1
InChIInChI=1S/C22H27N7OS/c1-23-9-10-25-14-2-3-15-17(12-14)28-21(27-15)18-19(26-13-4-7-24-8-5-13)20-16(6-11-31-20)29-22(18)30/h2-3,6,11-13,23-25H,4-5,7-10H2,1H3,(H,27,28)(H2,26,29,30)
InChIKeyWMNPQJLCINNAAB-UHFFFAOYSA-N
XLogP2.93
TPSA109.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
CID 166802755
6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 137297808
6-chloro-3-(6-chloro-1H-benzimidazol-2-yl)-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
CID 136599580
3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
CID 89453325
3-(1H-benzimidazol-2-yl)-6-methyl-4-(piperidin-4-ylamino)-1H-quinolin-2-one
CID 135489323
6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
CID 136599502
3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
CID 89453920
3-(1H-benzimidazol-2-yl)-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
CID 135674129
6-chloro-3-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
CID 169493736
7-hydroxy-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4H-thieno[3,2-b]pyridin-5-one
CID 137131972
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-[[(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

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one?
The IUPAC name of 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one (CID 166802762) is 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one.
What is the SMILES notation for 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one?
The canonical SMILES for 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one is CNCCNc1ccc2nc(-c3c(NC4CCNCC4)c4sccc4[nH]c3=O)[nH]c2c1.
What is the InChIKey of 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one?
The InChIKey is WMNPQJLCINNAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-23-9-10-25-14-2-3-15-17(12-14)28-21(27-15)18-19(26-13-4-7-24-8-5-13)20-16(6-11-31-20)29-22(18)30/h2-3,6,11-13,23-25H,4-5,7-10H2,1H3,(H,27,28)(H2,26,29,30).
What are the key properties of 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one?
6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one has a molecular weight of 437.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one is sourced from PubChem (CID 166802762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).