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

C28H39N7O2S — CID 66903974

IUPAC4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1
InChIInChI=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)
InChIKeyRUJBDAYXHVBNDD-UHFFFAOYSA-N
MW537.73 g/mol
LogP3.85
Rot. Bonds6

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 Name4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID66903974
Molecular FormulaC28H39N7O2S
Molecular Weight537.73 g/mol
Exact Mass537.29
IUPAC Name4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(N3CCCCC(Nc4nccc(N5CCCCCC5)n4)C3)CC2)cc1
InChIInChI=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)
InChIKeyRUJBDAYXHVBNDD-UHFFFAOYSA-N
XLogP3.85
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).