6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine

C18H25N5 — CID 67461165

IUPAC6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine
SMILESNc1nc(NCCC2CCN2)c2c(n1)=C1C=CCCC1CCC=2
InChIInChI=1S/C18H25N5/c19-18-22-16-14-6-2-1-4-12(14)5-3-7-15(16)17(23-18)21-11-9-13-8-10-20-13/h2,6-7,12-13,20H,1,3-5,8-11H2,(H3,19,21,22,23)
InChIKeyJSERYRPHWLZOFB-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.91
Rot. Bonds4

About 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine

6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine (PubChem CID 67461165) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine.

Molecular Properties

Compound Name6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine
PubChem CID67461165
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine
SMILESNc1nc(NCCC2CCN2)c2c(n1)=C1C=CCCC1CCC=2
InChIInChI=1S/C18H25N5/c19-18-22-16-14-6-2-1-4-12(14)5-3-7-15(16)17(23-18)21-11-9-13-8-10-20-13/h2,6-7,12-13,20H,1,3-5,8-11H2,(H3,19,21,22,23)
InChIKeyJSERYRPHWLZOFB-UHFFFAOYSA-N
XLogP0.91
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine?
The IUPAC name of 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine (CID 67461165) is 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine.
What is the SMILES notation for 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine?
The canonical SMILES for 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine is Nc1nc(NCCC2CCN2)c2c(n1)=C1C=CCCC1CCC=2.
What is the InChIKey of 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine?
The InChIKey is JSERYRPHWLZOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5/c19-18-22-16-14-6-2-1-4-12(14)5-3-7-15(16)17(23-18)21-11-9-13-8-10-20-13/h2,6-7,12-13,20H,1,3-5,8-11H2,(H3,19,21,22,23).
What are the key properties of 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine?
6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine has a molecular weight of 311.43 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(azetidin-2-yl)ethyl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1,3,5,7,14-pentaene-4,6-diamine is sourced from PubChem (CID 67461165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).