2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C29H40N8O3 — CID 59833468

IUPAC2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCCn1ncc(Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1NCCO
InChIInChI=1S/C29H40N8O3/c1-3-37-28(30-10-14-38)23(19-32-37)17-22-6-7-24-26(18-22)36(20-25-27(39)8-5-21(2)33-25)29(34-24)31-9-4-11-35-12-15-40-16-13-35/h5-8,18-19,30,38-39H,3-4,9-17,20H2,1-2H3,(H,31,34)
InChIKeyMDFMNUVWGXRAPO-UHFFFAOYSA-N
MW548.69 g/mol
LogP2.84
Rot. Bonds13

About 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 59833468) has the molecular formula C29H40N8O3 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID59833468
Molecular FormulaC29H40N8O3
Molecular Weight548.69 g/mol
Exact Mass548.32
IUPAC Name2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCCn1ncc(Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1NCCO
InChIInChI=1S/C29H40N8O3/c1-3-37-28(30-10-14-38)23(19-32-37)17-22-6-7-24-26(18-22)36(20-25-27(39)8-5-21(2)33-25)29(34-24)31-9-4-11-35-12-15-40-16-13-35/h5-8,18-19,30,38-39H,3-4,9-17,20H2,1-2H3,(H,31,34)
InChIKeyMDFMNUVWGXRAPO-UHFFFAOYSA-N
XLogP2.84
TPSA125.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 59833468) is 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is CCn1ncc(Cc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1NCCO.
What is the InChIKey of 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is MDFMNUVWGXRAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O3/c1-3-37-28(30-10-14-38)23(19-32-37)17-22-6-7-24-26(18-22)36(20-25-27(39)8-5-21(2)33-25)29(34-24)31-9-4-11-35-12-15-40-16-13-35/h5-8,18-19,30,38-39H,3-4,9-17,20H2,1-2H3,(H,31,34).
What are the key properties of 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 548.69 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-ethyl-5-(2-hydroxyethylamino)pyrazol-4-yl]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 59833468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).