3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride

C21H27Cl3N6OS — CID 69234644

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride
SMILESCOc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2.Cl.Cl.Cl
InChIInChI=1S/C21H24N6OS.3ClH/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27;;;/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26);3*1H
InChIKeyDYGJRXUVNSWULX-UHFFFAOYSA-N
MW517.91 g/mol
LogP5.01
Rot. Bonds5

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride

3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride (PubChem CID 69234644) has the molecular formula C21H27Cl3N6OS and a molecular weight of 517.91 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride
PubChem CID69234644
Molecular FormulaC21H27Cl3N6OS
Molecular Weight517.91 g/mol
Exact Mass516.10
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride
SMILESCOc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2.Cl.Cl.Cl
InChIInChI=1S/C21H24N6OS.3ClH/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27;;;/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26);3*1H
InChIKeyDYGJRXUVNSWULX-UHFFFAOYSA-N
XLogP5.01
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride (CID 69234644) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride is COc1ccc(-c2nccs2)nc1Nc1ncc(N)cc1C1CN2CCC1CC2.Cl.Cl.Cl.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride?
The InChIKey is DYGJRXUVNSWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS.3ClH/c1-28-18-3-2-17(21-23-6-9-29-21)25-20(18)26-19-15(10-14(22)11-24-19)16-12-27-7-4-13(16)5-8-27;;;/h2-3,6,9-11,13,16H,4-5,7-8,12,22H2,1H3,(H,24,25,26);3*1H.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride?
3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride has a molecular weight of 517.91 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-2-N-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]pyridine-2,5-diamine;trihydrochloride is sourced from PubChem (CID 69234644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).