7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C29H34BrN7O2 — CID 172599447

IUPAC7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)C2CC3CCC2N3C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)c1
InChIInChI=1S/C29H34BrN7O2/c1-36(2)20-9-10-32-18(11-20)15-34-29(38)23-12-21-7-8-25(23)37(21)19-5-3-17(4-6-19)35-28-27(30)24-13-22(14-31)39-26(24)16-33-28/h9-11,13,16-17,19,21,23,25H,3-8,12,15H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyFYKVKHQGNMPDDL-UHFFFAOYSA-N
MW592.54 g/mol
LogP4.82
Rot. Bonds7

About 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 172599447) has the molecular formula C29H34BrN7O2 and a molecular weight of 592.54 g/mol. Its IUPAC name is 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID172599447
Molecular FormulaC29H34BrN7O2
Molecular Weight592.54 g/mol
Exact Mass591.20
IUPAC Name7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(C)c1ccnc(CNC(=O)C2CC3CCC2N3C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)c1
InChIInChI=1S/C29H34BrN7O2/c1-36(2)20-9-10-32-18(11-20)15-34-29(38)23-12-21-7-8-25(23)37(21)19-5-3-17(4-6-19)35-28-27(30)24-13-22(14-31)39-26(24)16-33-28/h9-11,13,16-17,19,21,23,25H,3-8,12,15H2,1-2H3,(H,33,35)(H,34,38)
InChIKeyFYKVKHQGNMPDDL-UHFFFAOYSA-N
XLogP4.82
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

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
4-bromo-5-[[4-(2-oxo-8-azabicyclo[3.2.1]octan-8-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599542
4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
4-bromo-5-[[1-[2-(dimethylamino)acetyl]piperidin-3-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598881
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
(2R)-1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 172598787
4-bromo-5-[[4-[2-(2-hydroxy-2-methylpropyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599379
1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]piperidine-3-carboxamide
CID 172598249
(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
4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598447

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 172599447) is 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CN(C)c1ccnc(CNC(=O)C2CC3CCC2N3C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)c1.
What is the InChIKey of 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FYKVKHQGNMPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN7O2/c1-36(2)20-9-10-32-18(11-20)15-34-29(38)23-12-21-7-8-25(23)37(21)19-5-3-17(4-6-19)35-28-27(30)24-13-22(14-31)39-26(24)16-33-28/h9-11,13,16-17,19,21,23,25H,3-8,12,15H2,1-2H3,(H,33,35)(H,34,38).
What are the key properties of 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 592.54 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]-N-[[4-(dimethylamino)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 172599447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).