4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile

C28H39N7O2S — CID 66903974

About 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile

4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 66903974) has the molecular formula C28H39N7O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
• PubChem CID: 66903974
• Molecular Formula: C28H39N7O2S
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.29
• IUPAC Name: 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
• SMILES: N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1
• InChI: InChI=1S/C28H39N7O2S/c29-21-23-8-10-26(11-9-23)38(36,37)35-19-13-25(14-20-35)34-18-6-3-7-24(22-34)31-28-30-15-12-27(32-28)33-16-4-1-2-5-17-33/h8-12,15,24-25H,1-7,13-14,16-20,22H2,(H,30,31,32)
• InChIKey: RUJBDAYXHVBNDD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile?

The IUPAC name of 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 66903974) is 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

What is the SMILES notation for 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile?

The canonical SMILES for 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1.

What is the InChIKey of 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile?

The InChIKey is RUJBDAYXHVBNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2S/c29-21-23-8-10-26(11-9-23)38(36,37)35-19-13-25(14-20-35)34-18-6-3-7-24(22-34)31-28-30-15-12-27(32-28)33-16-4-1-2-5-17-33/h8-12,15,24-25H,1-7,13-14,16-20,22H2,(H,30,31,32).

What are the key properties of 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile?

4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 537.73 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 66903974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).