3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol

C37H37N9O — CID 20665037

IUPAC3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol
SMILESOCCCN(CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1)CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1
InChIInChI=1S/C37H37N9O/c47-27-9-24-46(25-22-40-36-18-7-16-34(44-36)32-14-5-12-30(42-32)28-10-1-3-20-38-28)26-23-41-37-19-8-17-35(45-37)33-15-6-13-31(43-33)29-11-2-4-21-39-29/h1-8,10-21,47H,9,22-27H2,(H,40,44)(H,41,45)
InChIKeyLJCTZBMFMMAYOJ-UHFFFAOYSA-N
MW623.77 g/mol
LogP5.93
Rot. Bonds15

About 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol

3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol (PubChem CID 20665037) has the molecular formula C37H37N9O and a molecular weight of 623.77 g/mol. Its IUPAC name is 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol
PubChem CID20665037
Molecular FormulaC37H37N9O
Molecular Weight623.77 g/mol
Exact Mass623.31
IUPAC Name3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol
SMILESOCCCN(CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1)CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1
InChIInChI=1S/C37H37N9O/c47-27-9-24-46(25-22-40-36-18-7-16-34(44-36)32-14-5-12-30(42-32)28-10-1-3-20-38-28)26-23-41-37-19-8-17-35(45-37)33-15-6-13-31(43-33)29-11-2-4-21-39-29/h1-8,10-21,47H,9,22-27H2,(H,40,44)(H,41,45)
InChIKeyLJCTZBMFMMAYOJ-UHFFFAOYSA-N
XLogP5.93
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-(1-Piperazin-1-yl[2,6]naphthyridin-3-yl)pyridin-2-yl](tetrahydropyran-4-yl)amine
CID 46899901
{4-[1-(4-Isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}(tetrahydropyran-4-yl)amine
CID 46899902
1-(3-Hydroxypropylamino-3-(2-methylaminopyridin-4-yl)[2,6]-naphthyridine
CID 25020248
3-(3-Pyridin-4-yl[2,6]naphthyridin-1-ylamino)propan-1-ol
CID 46899547
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidin-4-ol
CID 46900065
3-[(2,6-Dipyridin-2-ylpyrimidin-4-yl)amino]propan-1-ol
CID 4077767
N'-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methyl]-N-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methyl]propane-1,3-diamine
CID 44385666
3-[3-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methylamino]propoxy]-N-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methyl]propan-1-amine
CID 44385986
N'-[(2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methyl]-N-[(2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methyl]heptane-1,7-diamine
CID 44386204
N'-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methyl]-N-[(2,9-dimethyl-2,4,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methyl]propane-1,3-diamine
CID 44386387
N'-[3-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methylamino]propyl]-N-[3-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methylamino]propyl]butane-1,4-diamine
CID 44386473
N-[3-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl)methylamino]propyl]-N'-[(2,9-dimethyl-2,4,9,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),4,6,11,13-pentaen-5-yl)methyl]butane-1,4-diamine
CID 44386521

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol?
The IUPAC name of 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol (CID 20665037) is 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol.
What is the SMILES notation for 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol?
The canonical SMILES for 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol is OCCCN(CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1)CCNc1cccc(-c2cccc(-c3ccccn3)n2)n1.
What is the InChIKey of 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol?
The InChIKey is LJCTZBMFMMAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N9O/c47-27-9-24-46(25-22-40-36-18-7-16-34(44-36)32-14-5-12-30(42-32)28-10-1-3-20-38-28)26-23-41-37-19-8-17-35(45-37)33-15-6-13-31(43-33)29-11-2-4-21-39-29/h1-8,10-21,47H,9,22-27H2,(H,40,44)(H,41,45).
What are the key properties of 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol?
3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol has a molecular weight of 623.77 g/mol, XLogP of 5.93, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[2-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]amino]ethyl]amino]propan-1-ol is sourced from PubChem (CID 20665037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).