ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine

C26H37N7O — CID 143359561

IUPACethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine
SMILESCC.[H]/N=C(\c1nc(CC/C=C/COC)c(C)[nH]1)c1cc(-c2cncc(CNCC)c2)cnc1N
InChIInChI=1S/C24H31N7O.C2H6/c1-4-27-12-17-10-18(14-28-13-17)19-11-20(23(26)29-15-19)22(25)24-30-16(2)21(31-24)8-6-5-7-9-32-3;1-2/h5,7,10-11,13-15,25,27H,4,6,8-9,12H2,1-3H3,(H2,26,29)(H,30,31);1-2H3/b7-5+,25-22-;
InChIKeyXUBKKMUUVVGXCT-IJCMCPTGSA-N
MW463.63 g/mol
LogP4.44
Rot. Bonds11

About ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine

ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine (PubChem CID 143359561) has the molecular formula C26H37N7O and a molecular weight of 463.63 g/mol. Its IUPAC name is ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine.

Molecular Properties

Compound Nameethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine
PubChem CID143359561
Molecular FormulaC26H37N7O
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Nameethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine
SMILESCC.[H]/N=C(\c1nc(CC/C=C/COC)c(C)[nH]1)c1cc(-c2cncc(CNCC)c2)cnc1N
InChIInChI=1S/C24H31N7O.C2H6/c1-4-27-12-17-10-18(14-28-13-17)19-11-20(23(26)29-15-19)22(25)24-30-16(2)21(31-24)8-6-5-7-9-32-3;1-2/h5,7,10-11,13-15,25,27H,4,6,8-9,12H2,1-3H3,(H2,26,29)(H,30,31);1-2H3/b7-5+,25-22-;
InChIKeyXUBKKMUUVVGXCT-IJCMCPTGSA-N
XLogP4.44
TPSA125.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine
CID 143359562
5-[5-[(benzylamino)methyl]-3-pyridinyl]-3-[3-ethyl-5-(4-methylimidazol-1-yl)-3,4-dihydro-1,7-naphthyridine-2-carboximidoyl]pyridin-2-amine
CID 123166694
3-(4,5-dimethyl-1H-imidazole-2-carboximidoyl)-5-isoquinolin-4-ylpyridin-2-amine;1-[(2E)-2-methylpenta-2,4-dienyl]pyrrolidine
CID 143359519
5-isoquinolin-4-yl-3-(4-methyl-1H-benzimidazole-2-carboximidoyl)pyridin-2-amine
CID 143359599
5-bromo-3-[4-(methoxymethyl)-1H-benzimidazole-2-carboximidoyl]pyridin-2-amine
CID 143359539
N-[5-[6-amino-5-(1H-pyrrolo[3,2-c]pyridine-2-carboximidoyl)-3-pyridinyl]-3-pyridinyl]propanamide
CID 145248604
2-[2-amino-5-[5-[[2-ethoxyethyl(methyl)carbamoyl]amino]-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazole-4-carboxamide
CID 137307945
N-[3-[6-amino-5-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridine-2-carboximidoyl]-3-pyridinyl]-5-ethylphenyl]cyclobutanecarboxamide
CID 137092898
N-[3-[6-amino-5-(4-piperidin-1-yl-1H-benzimidazole-2-carboximidoyl)-3-pyridinyl]-5-ethylphenyl]propanamide
CID 137057959
N-[[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136946308
N-[[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 136507053
N-[[5-[3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-7-fluoro-2H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145036373

Frequently Asked Questions

What is the IUPAC name of ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine?
The IUPAC name of ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine (CID 143359561) is ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine.
What is the SMILES notation for ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine?
The canonical SMILES for ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine is CC.[H]/N=C(\c1nc(CC/C=C/COC)c(C)[nH]1)c1cc(-c2cncc(CNCC)c2)cnc1N.
What is the InChIKey of ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine?
The InChIKey is XUBKKMUUVVGXCT-IJCMCPTGSA-N. The full InChI is InChI=1S/C24H31N7O.C2H6/c1-4-27-12-17-10-18(14-28-13-17)19-11-20(23(26)29-15-19)22(25)24-30-16(2)21(31-24)8-6-5-7-9-32-3;1-2/h5,7,10-11,13-15,25,27H,4,6,8-9,12H2,1-3H3,(H2,26,29)(H,30,31);1-2H3/b7-5+,25-22-;.
What are the key properties of ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine?
ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine has a molecular weight of 463.63 g/mol, XLogP of 4.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[5-(ethylaminomethyl)-3-pyridinyl]-3-[4-[(E)-5-methoxypent-3-enyl]-5-methyl-1H-imidazole-2-carboximidoyl]pyridin-2-amine is sourced from PubChem (CID 143359561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).