4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

C18H23BrN4O — CID 172599339

About 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile

4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (PubChem CID 172599339) has the molecular formula C18H23BrN4O and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 172599339
• Molecular Formula: C18H23BrN4O
• Molecular Weight: 391.31 g/mol
• Exact Mass: 390.11
• IUPAC Name: 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
• SMILES: CN(C)[C@H]1CC[C@H](Nc2ncc3oc(C#N)cc3c2Br)C(C)(C)C1
• InChI: InChI=1S/C18H23BrN4O/c1-18(2)8-11(23(3)4)5-6-15(18)22-17-16(19)13-7-12(9-20)24-14(13)10-21-17/h7,10-11,15H,5-6,8H2,1-4H3,(H,21,22)/t11-,15-/m0/s1
• InChIKey: DNURQCOIFUSOPW-NHYWBVRUSA-N
• XLogP: 4.38
• TPSA: 65.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.31
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile (CID 172599339) is 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is CN(C)[C@H]1CC[C@H](Nc2ncc3oc(C#N)cc3c2Br)C(C)(C)C1.

What is the InChIKey of 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

The InChIKey is DNURQCOIFUSOPW-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H23BrN4O/c1-18(2)8-11(23(3)4)5-6-15(18)22-17-16(19)13-7-12(9-20)24-14(13)10-21-17/h7,10-11,15H,5-6,8H2,1-4H3,(H,21,22)/t11-,15-/m0/s1.

What are the key properties of 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile?

4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile has a molecular weight of 391.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-[[(1S,4S)-4-(dimethylamino)-2,2-dimethylcyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 172599339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).