bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride

C26H28Cl2N8O5 — CID 70569767

IUPACbis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO
InChIInChI=1S/2C13H12N4O2.2ClH.H2O/c2*18-6-5-17-12-11(16-13(17)19)7-10(8-15-12)9-1-3-14-4-2-9;;;/h2*1-4,7-8,18H,5-6H2,(H,16,19);2*1H;1H2
InChIKeyIJZVOTFOVDLGAE-UHFFFAOYSA-N
MW603.47 g/mol
LogP1.58
Rot. Bonds6

About bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride

bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride (PubChem CID 70569767) has the molecular formula C26H28Cl2N8O5 and a molecular weight of 603.47 g/mol. Its IUPAC name is bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride
PubChem CID70569767
Molecular FormulaC26H28Cl2N8O5
Molecular Weight603.47 g/mol
Exact Mass602.16
IUPAC Namebis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride
SMILESCl.Cl.O.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO
InChIInChI=1S/2C13H12N4O2.2ClH.H2O/c2*18-6-5-17-12-11(16-13(17)19)7-10(8-15-12)9-1-3-14-4-2-9;;;/h2*1-4,7-8,18H,5-6H2,(H,16,19);2*1H;1H2
InChIKeyIJZVOTFOVDLGAE-UHFFFAOYSA-N
XLogP1.58
TPSA199.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.47
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride?
The IUPAC name of bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride (CID 70569767) is bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride.
What is the SMILES notation for bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride?
The canonical SMILES for bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride is Cl.Cl.O.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO.O=c1[nH]c2cc(-c3ccncc3)cnc2n1CCO.
What is the InChIKey of bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride?
The InChIKey is IJZVOTFOVDLGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N4O2.2ClH.H2O/c2*18-6-5-17-12-11(16-13(17)19)7-10(8-15-12)9-1-3-14-4-2-9;;;/h2*1-4,7-8,18H,5-6H2,(H,16,19);2*1H;1H2.
What are the key properties of bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride?
bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride has a molecular weight of 603.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-hydroxyethyl)-6-pyridin-4-yl-1H-imidazo[4,5-b]pyridin-2-one);hydrate;dihydrochloride is sourced from PubChem (CID 70569767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).