methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine

C22H29N5O2S — CID 143927802

IUPACmethanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine
SMILESCO.O=S(c1cccc(N2CCCC2)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C21H25N5OS.CH4O/c27-28(18-6-3-5-17(15-18)24-11-1-2-12-24)26-16-20(25-13-9-22-10-14-25)21-19(26)7-4-8-23-21;1-2/h3-8,15-16,22H,1-2,9-14H2;2H,1H3
InChIKeyYGTXZCIUKJHETO-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.23
Rot. Bonds4

About methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine

methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine (PubChem CID 143927802) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Namemethanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine
PubChem CID143927802
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC Namemethanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine
SMILESCO.O=S(c1cccc(N2CCCC2)c1)n1cc(N2CCNCC2)c2ncccc21
InChIInChI=1S/C21H25N5OS.CH4O/c27-28(18-6-3-5-17(15-18)24-11-1-2-12-24)26-16-20(25-13-9-22-10-14-25)21-19(26)7-4-8-23-21;1-2/h3-8,15-16,22H,1-2,9-14H2;2H,1H3
InChIKeyYGTXZCIUKJHETO-UHFFFAOYSA-N
XLogP2.23
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine?
The IUPAC name of methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine (CID 143927802) is methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine?
The canonical SMILES for methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine is CO.O=S(c1cccc(N2CCCC2)c1)n1cc(N2CCNCC2)c2ncccc21.
What is the InChIKey of methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine?
The InChIKey is YGTXZCIUKJHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS.CH4O/c27-28(18-6-3-5-17(15-18)24-11-1-2-12-24)26-16-20(25-13-9-22-10-14-25)21-19(26)7-4-8-23-21;1-2/h3-8,15-16,22H,1-2,9-14H2;2H,1H3.
What are the key properties of methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine?
methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine has a molecular weight of 427.57 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;3-piperazin-1-yl-1-(3-pyrrolidin-1-ylphenyl)sulfinylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 143927802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).