4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane

C23H32BrN5O2S — CID 172599609

IUPAC4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane
SMILESCS(=O)N1CCC2(CCNCC2)C1.N#Cc1cc2c(Br)c(NC3CCCCC3)ncc2o1
InChIInChI=1S/C14H14BrN3O.C9H18N2OS/c15-13-11-6-10(7-16)19-12(11)8-17-14(13)18-9-4-2-1-3-5-9;1-13(12)11-7-4-9(8-11)2-5-10-6-3-9/h6,8-9H,1-5H2,(H,17,18);10H,2-8H2,1H3
InChIKeyCBFHIYCLXGPNLI-UHFFFAOYSA-N
MW522.51 g/mol
LogP4.56
Rot. Bonds3

About 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane

4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane (PubChem CID 172599609) has the molecular formula C23H32BrN5O2S and a molecular weight of 522.51 g/mol. Its IUPAC name is 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane
PubChem CID172599609
Molecular FormulaC23H32BrN5O2S
Molecular Weight522.51 g/mol
Exact Mass521.15
IUPAC Name4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane
SMILESCS(=O)N1CCC2(CCNCC2)C1.N#Cc1cc2c(Br)c(NC3CCCCC3)ncc2o1
InChIInChI=1S/C14H14BrN3O.C9H18N2OS/c15-13-11-6-10(7-16)19-12(11)8-17-14(13)18-9-4-2-1-3-5-9;1-13(12)11-7-4-9(8-11)2-5-10-6-3-9/h6,8-9H,1-5H2,(H,17,18);10H,2-8H2,1H3
InChIKeyCBFHIYCLXGPNLI-UHFFFAOYSA-N
XLogP4.56
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
2-azaspiro[3.3]heptan-6-ol;4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599132
4-bromo-5-[[4-(1-oxo-2,8-diazaspiro[4.5]decan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598474
4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;3-(difluoromethoxy)pyrrolidine
CID 172598111
(Z)-3-amino-N'-methylbut-2-enimidamide;4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172598526
4-bromo-5-[[4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598395
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[[4-[[(3S)-oxolan-3-yl]amino]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598200
4-bromo-5-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598792
(2R)-1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 172598787

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane?
The IUPAC name of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane (CID 172599609) is 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane is CS(=O)N1CCC2(CCNCC2)C1.N#Cc1cc2c(Br)c(NC3CCCCC3)ncc2o1.
What is the InChIKey of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane?
The InChIKey is CBFHIYCLXGPNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O.C9H18N2OS/c15-13-11-6-10(7-16)19-12(11)8-17-14(13)18-9-4-2-1-3-5-9;1-13(12)11-7-4-9(8-11)2-5-10-6-3-9/h6,8-9H,1-5H2,(H,17,18);10H,2-8H2,1H3.
What are the key properties of 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane?
4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane has a molecular weight of 522.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cyclohexylamino)furo[2,3-c]pyridine-2-carbonitrile;2-methylsulfinyl-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 172599609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).