5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one

C24H27N7O2 — CID 138671756

IUPAC5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one
SMILESCC/N=C/c1[nH]c(=O)c(-c2nc3ccc(OCC)cc3[nH]2)c(N[C@@H](C)c2ccccn2)c1N
InChIInChI=1S/C24H27N7O2/c1-4-26-13-19-21(25)22(28-14(3)16-8-6-7-11-27-16)20(24(32)31-19)23-29-17-10-9-15(33-5-2)12-18(17)30-23/h6-14H,4-5,25H2,1-3H3,(H,29,30)(H2,28,31,32)/b26-13+/t14-/m0/s1
InChIKeyMDSKJHYHFPOGIM-JUCPORTRSA-N
MW445.53 g/mol
LogP3.91
Rot. Bonds8

About 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one

5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one (PubChem CID 138671756) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one
PubChem CID138671756
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one
SMILESCC/N=C/c1[nH]c(=O)c(-c2nc3ccc(OCC)cc3[nH]2)c(N[C@@H](C)c2ccccn2)c1N
InChIInChI=1S/C24H27N7O2/c1-4-26-13-19-21(25)22(28-14(3)16-8-6-7-11-27-16)20(24(32)31-19)23-29-17-10-9-15(33-5-2)12-18(17)30-23/h6-14H,4-5,25H2,1-3H3,(H,29,30)(H2,28,31,32)/b26-13+/t14-/m0/s1
InChIKeyMDSKJHYHFPOGIM-JUCPORTRSA-N
XLogP3.91
TPSA134.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]pyrazol-1-yl]acetate
CID 137394248
4-[2-[2-oxo-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-quinolin-3-yl]-3H-benzimidazol-5-yl]morpholine-2-carboxylic acid
CID 137393967
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(1-pyrazin-2-ylethylamino)-1H-quinolin-2-one
CID 137393959
6-ethoxy-2-pyridin-4-yl-1H-benzimidazole
CID 12855474
2-(6-ethoxy-1H-benzimidazol-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 82337013
methane;6-(6-methoxy-1H-benzimidazol-2-yl)-7-[[(1S)-2-methoxy-1-pyrimidin-2-ylethyl]amino]-2-methyl-4H-pyrazolo[4,3-b]pyridin-5-one
CID 167684486
4-amino-3-[6-(pyridin-2-ylmethyl)-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 172762451
(2-pyridin-2-yl-3H-benzimidazol-5-yl) formate
CID 86766119
2-ethoxy-4-N-(1-pyridin-2-ylethyl)benzene-1,4-diamine
CID 63671320
2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
CID 82331877
3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1H-benzimidazol-2-yl]-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]-1H-quinolin-2-one
CID 137394565
3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-[[(1R)-1-(1,3-thiazol-4-yl)ethyl]amino]-1H-quinolin-2-one
CID 137394588

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one?
The IUPAC name of 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one (CID 138671756) is 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one?
The canonical SMILES for 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one is CC/N=C/c1[nH]c(=O)c(-c2nc3ccc(OCC)cc3[nH]2)c(N[C@@H](C)c2ccccn2)c1N.
What is the InChIKey of 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one?
The InChIKey is MDSKJHYHFPOGIM-JUCPORTRSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-4-26-13-19-21(25)22(28-14(3)16-8-6-7-11-27-16)20(24(32)31-19)23-29-17-10-9-15(33-5-2)12-18(17)30-23/h6-14H,4-5,25H2,1-3H3,(H,29,30)(H2,28,31,32)/b26-13+/t14-/m0/s1.
What are the key properties of 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one?
5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one has a molecular weight of 445.53 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(6-ethoxy-1H-benzimidazol-2-yl)-6-(ethyliminomethyl)-4-[[(1S)-1-pyridin-2-ylethyl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 138671756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).