[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol

C21H37Cl2N3O3 — CID 171107096

IUPAC[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol
SMILESCC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC(C)C(CO)C2)c1Cl
InChIInChI=1S/C14H17Cl2N3O.C3H8O2.2C2H6/c1-7-3-10(4-9(7)5-20)19-6-17-12-11(15)8(2)13(16)18-14(12)19;1-3(2,4)5;2*1-2/h6-7,9-10,20H,3-5H2,1-2H3;4-5H,1-2H3;2*1-2H3
InChIKeyQKIYJLPFZHJSBI-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.39
Rot. Bonds2

About [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol

[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol (PubChem CID 171107096) has the molecular formula C21H37Cl2N3O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol.

Molecular Properties

Compound Name[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol
PubChem CID171107096
Molecular FormulaC21H37Cl2N3O3
Molecular Weight450.45 g/mol
Exact Mass449.22
IUPAC Name[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol
SMILESCC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC(C)C(CO)C2)c1Cl
InChIInChI=1S/C14H17Cl2N3O.C3H8O2.2C2H6/c1-7-3-10(4-9(7)5-20)19-6-17-12-11(15)8(2)13(16)18-14(12)19;1-3(2,4)5;2*1-2/h6-7,9-10,20H,3-5H2,1-2H3;4-5H,1-2H3;2*1-2H3
InChIKeyQKIYJLPFZHJSBI-UHFFFAOYSA-N
XLogP5.39
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol?
The IUPAC name of [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol (CID 171107096) is [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol.
What is the SMILES notation for [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol?
The canonical SMILES for [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol is CC.CC.CC(C)(O)O.Cc1c(Cl)nc2c(ncn2C2CC(C)C(CO)C2)c1Cl.
What is the InChIKey of [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol?
The InChIKey is QKIYJLPFZHJSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O.C3H8O2.2C2H6/c1-7-3-10(4-9(7)5-20)19-6-17-12-11(15)8(2)13(16)18-14(12)19;1-3(2,4)5;2*1-2/h6-7,9-10,20H,3-5H2,1-2H3;4-5H,1-2H3;2*1-2H3.
What are the key properties of [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol?
[4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol has a molecular weight of 450.45 g/mol, XLogP of 5.39, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dichloro-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylcyclopentyl]methanol;ethane;propane-2,2-diol is sourced from PubChem (CID 171107096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).