2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C36H37FN10O2 — CID 162737608

IUPAC2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILES[H]/N=C/CC1(c2nccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CCN(Cc2nc3ccc(C(=O)O)cc3n2Cc2cncn2CC)CC1
InChIInChI=1S/C36H37FN10O2/c1-2-45-23-40-19-27(45)20-47-31-17-26(34(48)49)3-4-30(31)42-33(47)22-44-13-8-36(7-10-38,9-14-44)35-41-11-5-32(43-35)46-12-6-25-15-24(18-39)16-29(37)28(25)21-46/h3-5,10-11,15-17,19,23,38H,2,6-9,12-14,20-22H2,1H3,(H,48,49)/b38-10+
InChIKeyXGIWKTBKLVKCDI-BAXDVLLCSA-N
MW660.76 g/mol
LogP4.94
Rot. Bonds10

About 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737608) has the molecular formula C36H37FN10O2 and a molecular weight of 660.76 g/mol. Its IUPAC name is 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
PubChem CID162737608
Molecular FormulaC36H37FN10O2
Molecular Weight660.76 g/mol
Exact Mass660.31
IUPAC Name2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
SMILES[H]/N=C/CC1(c2nccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CCN(Cc2nc3ccc(C(=O)O)cc3n2Cc2cncn2CC)CC1
InChIInChI=1S/C36H37FN10O2/c1-2-45-23-40-19-27(45)20-47-31-17-26(34(48)49)3-4-30(31)42-33(47)22-44-13-8-36(7-10-38,9-14-44)35-41-11-5-32(43-35)46-12-6-25-15-24(18-39)16-29(37)28(25)21-46/h3-5,10-11,15-17,19,23,38H,2,6-9,12-14,20-22H2,1H3,(H,48,49)/b38-10+
InChIKeyXGIWKTBKLVKCDI-BAXDVLLCSA-N
XLogP4.94
TPSA152.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-fluorobenzoic acid
CID 57329417
3-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoic acid
CID 68030445
6-(2-Amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362535
1-Cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276136
1-(Cyclopropylmethyl)-2-(5-ethyl-5H-pyrido[4,3-b]indol-8-yl)-1H-benzimidazole-5-carboxylic acid
CID 90202585
2-[(1,3-Diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]quinoline-6-carboxylic acid
CID 172452103
4'-[(2-n-Propyl-4-methyl-6-(5,6,7,8-tetrahydro-imidazo[1,2-a]pyridin-2-yl)-benzimidazol-1-yl)-methyl]-biphenyl-2-carboxylic acid
CID 19964521
1-Cyclohexyl-2-[2-(3-pyridyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275981
1-Cyclohexyl-2-[2-[2-(4-pyridyl)phenyl]-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5275995
1-Cyclohexyl-2-[2-(4-quinolyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276043
1-Cyclohexyl-2-[2-(2-pyridyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276047
1-Cyclohexyl-2-(2-pyrazin-2-yl-6-quinolyl)benzimidazole-5-carboxylic acid
CID 5276062

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 162737608) is 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is [H]/N=C/CC1(c2nccc(N3CCc4cc(C#N)cc(F)c4C3)n2)CCN(Cc2nc3ccc(C(=O)O)cc3n2Cc2cncn2CC)CC1.
What is the InChIKey of 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
The InChIKey is XGIWKTBKLVKCDI-BAXDVLLCSA-N. The full InChI is InChI=1S/C36H37FN10O2/c1-2-45-23-40-19-27(45)20-47-31-17-26(34(48)49)3-4-30(31)42-33(47)22-44-13-8-36(7-10-38,9-14-44)35-41-11-5-32(43-35)46-12-6-25-15-24(18-39)16-29(37)28(25)21-46/h3-5,10-11,15-17,19,23,38H,2,6-9,12-14,20-22H2,1H3,(H,48,49)/b38-10+.
What are the key properties of 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?
2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 660.76 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).