8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline

C25H19N6O2S- — CID 57148204

IUPAC8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline
SMILESCn1c(CCc2ccc(C#N)cc2)nc2ncc(N(c3cccc4cccnc34)S(=O)[O-])cc21
InChIInChI=1S/C25H20N6O2S/c1-30-22-14-20(31(34(32)33)21-6-2-4-19-5-3-13-27-24(19)21)16-28-25(22)29-23(30)12-11-17-7-9-18(15-26)10-8-17/h2-10,13-14,16H,11-12H2,1H3,(H,32,33)/p-1
InChIKeyKATWZOLOTBEBHA-UHFFFAOYSA-M
MW467.53 g/mol
LogP4.11
Rot. Bonds6

About 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline

8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline (PubChem CID 57148204) has the molecular formula C25H19N6O2S- and a molecular weight of 467.53 g/mol. Its IUPAC name is 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline.

Molecular Properties

Compound Name8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline
PubChem CID57148204
Molecular FormulaC25H19N6O2S-
Molecular Weight467.53 g/mol
Exact Mass467.13
IUPAC Name8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline
SMILESCn1c(CCc2ccc(C#N)cc2)nc2ncc(N(c3cccc4cccnc34)S(=O)[O-])cc21
InChIInChI=1S/C25H20N6O2S/c1-30-22-14-20(31(34(32)33)21-6-2-4-19-5-3-13-27-24(19)21)16-28-25(22)29-23(30)12-11-17-7-9-18(15-26)10-8-17/h2-10,13-14,16H,11-12H2,1H3,(H,32,33)/p-1
InChIKeyKATWZOLOTBEBHA-UHFFFAOYSA-M
XLogP4.11
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline?
The IUPAC name of 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline (CID 57148204) is 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline.
What is the SMILES notation for 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline?
The canonical SMILES for 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline is Cn1c(CCc2ccc(C#N)cc2)nc2ncc(N(c3cccc4cccnc34)S(=O)[O-])cc21.
What is the InChIKey of 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline?
The InChIKey is KATWZOLOTBEBHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H20N6O2S/c1-30-22-14-20(31(34(32)33)21-6-2-4-19-5-3-13-27-24(19)21)16-28-25(22)29-23(30)12-11-17-7-9-18(15-26)10-8-17/h2-10,13-14,16H,11-12H2,1H3,(H,32,33)/p-1.
What are the key properties of 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline?
8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline has a molecular weight of 467.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[2-(4-cyanophenyl)ethyl]-1-methylimidazo[4,5-b]pyridin-6-yl]-sulfinatoamino]quinoline is sourced from PubChem (CID 57148204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).