2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

C29H37N7O3 — CID 15985641

IUPAC2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4ncccc4O)c3c2)c1
InChIInChI=1S/C29H37N7O3/c1-21-16-25(23(7-13-37)32-18-21)33-19-22-5-6-24-27(17-22)36(20-26-28(38)4-2-8-30-26)29(34-24)31-9-3-10-35-11-14-39-15-12-35/h2,4-6,8,16-18,33,37-38H,3,7,9-15,19-20H2,1H3,(H,31,34)
InChIKeyKLXWHIUJIBIHKL-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.17
Rot. Bonds12

About 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 15985641) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
PubChem CID15985641
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4ncccc4O)c3c2)c1
InChIInChI=1S/C29H37N7O3/c1-21-16-25(23(7-13-37)32-18-21)33-19-22-5-6-24-27(17-22)36(20-26-28(38)4-2-8-30-26)29(34-24)31-9-3-10-35-11-14-39-15-12-35/h2,4-6,8,16-18,33,37-38H,3,7,9-15,19-20H2,1H3,(H,31,34)
InChIKeyKLXWHIUJIBIHKL-UHFFFAOYSA-N
XLogP3.17
TPSA120.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (CID 15985641) is 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is Cc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4ncccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is KLXWHIUJIBIHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-21-16-25(23(7-13-37)32-18-21)33-19-22-5-6-24-27(17-22)36(20-26-28(38)4-2-8-30-26)29(34-24)31-9-3-10-35-11-14-39-15-12-35/h2,4-6,8,16-18,33,37-38H,3,7,9-15,19-20H2,1H3,(H,31,34).
What are the key properties of 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 531.66 g/mol, XLogP of 3.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[2-(2-hydroxyethyl)-5-methyl-3-pyridinyl]amino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 15985641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).