3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile

C21H26N6 — CID 66904531

IUPAC3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C21H26N6/c22-13-17-6-5-7-18(12-17)14-26-15-19(16-26)24-21-23-9-8-20(25-21)27-10-3-1-2-4-11-27/h5-9,12,19H,1-4,10-11,14-16H2,(H,23,24,25)
InChIKeyYLFDYSSXDWZLKM-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.02
Rot. Bonds5

About 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile

3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile (PubChem CID 66904531) has the molecular formula C21H26N6 and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
PubChem CID66904531
Molecular FormulaC21H26N6
Molecular Weight362.48 g/mol
Exact Mass362.22
IUPAC Name3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C21H26N6/c22-13-17-6-5-7-18(12-17)14-26-15-19(16-26)24-21-23-9-8-20(25-21)27-10-3-1-2-4-11-27/h5-9,12,19H,1-4,10-11,14-16H2,(H,23,24,25)
InChIKeyYLFDYSSXDWZLKM-UHFFFAOYSA-N
XLogP3.02
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile (CID 66904531) is 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC(Nc3nccc(N4CCCCCC4)n3)C2)c1.
What is the InChIKey of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is YLFDYSSXDWZLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6/c22-13-17-6-5-7-18(12-17)14-26-15-19(16-26)24-21-23-9-8-20(25-21)27-10-3-1-2-4-11-27/h5-9,12,19H,1-4,10-11,14-16H2,(H,23,24,25).
What are the key properties of 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile?
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66904531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).