4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

C21H27BrN4O2 — CID 172599379

IUPAC4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESCC(C)(O)CC1CCN1C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1
InChIInChI=1S/C21H27BrN4O2/c1-21(2,27)10-15-7-8-26(15)14-5-3-13(4-6-14)25-20-19(22)17-9-16(11-23)28-18(17)12-24-20/h9,12-15,27H,3-8,10H2,1-2H3,(H,24,25)
InChIKeyBWLCFYWGENIFCO-UHFFFAOYSA-N
MW447.38 g/mol
LogP4.42
Rot. Bonds5

About 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172599379) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
PubChem CID172599379
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
SMILESCC(C)(O)CC1CCN1C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1
InChIInChI=1S/C21H27BrN4O2/c1-21(2,27)10-15-7-8-26(15)14-5-3-13(4-6-14)25-20-19(22)17-9-16(11-23)28-18(17)12-24-20/h9,12-15,27H,3-8,10H2,1-2H3,(H,24,25)
InChIKeyBWLCFYWGENIFCO-UHFFFAOYSA-N
XLogP4.42
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
(2R)-1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 172598787
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[[4-[3-(1-hydroxyethyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598302
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-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598447
4-bromo-5-[[4-[(1R,5S)-3-hydroxy-2-methyl-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598409
(1S,4S)-5-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-2,5-diazabicyclo[2.2.1]heptane-2-sulfinic acid
CID 172599599
2-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-methyl-2-azabicyclo[2.2.1]heptane-5-carboxamide
CID 172599292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The IUPAC name of 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172599379) is 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.
What is the SMILES notation for 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The canonical SMILES for 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is CC(C)(O)CC1CCN1C1CCC(Nc2ncc3oc(C#N)cc3c2Br)CC1.
What is the InChIKey of 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
The InChIKey is BWLCFYWGENIFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-21(2,27)10-15-7-8-26(15)14-5-3-13(4-6-14)25-20-19(22)17-9-16(11-23)28-18(17)12-24-20/h9,12-15,27H,3-8,10H2,1-2H3,(H,24,25).
What are the key properties of 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?
4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 447.38 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172599379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).