N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine

C14H22N6 — CID 78990142

IUPACN-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
SMILESc1nc(NCCNC2CCCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C14H22N6/c1-2-4-6-11(5-3-1)15-7-8-16-13-12-14(18-9-17-12)20-10-19-13/h9-11,15H,1-8H2,(H2,16,17,18,19,20)
InChIKeyZNZQDYMFUKEUNJ-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.08
Rot. Bonds5

About N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine

N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine (PubChem CID 78990142) has the molecular formula C14H22N6 and a molecular weight of 274.37 g/mol. Its IUPAC name is N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
PubChem CID78990142
Molecular FormulaC14H22N6
Molecular Weight274.37 g/mol
Exact Mass274.19
IUPAC NameN-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
SMILESc1nc(NCCNC2CCCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C14H22N6/c1-2-4-6-11(5-3-1)15-7-8-16-13-12-14(18-9-17-12)20-10-19-13/h9-11,15H,1-8H2,(H2,16,17,18,19,20)
InChIKeyZNZQDYMFUKEUNJ-UHFFFAOYSA-N
XLogP2.08
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The IUPAC name of N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine (CID 78990142) is N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine.
What is the SMILES notation for N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The canonical SMILES for N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine is c1nc(NCCNC2CCCCCC2)c2[nH]cnc2n1.
What is the InChIKey of N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
The InChIKey is ZNZQDYMFUKEUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6/c1-2-4-6-11(5-3-1)15-7-8-16-13-12-14(18-9-17-12)20-10-19-13/h9-11,15H,1-8H2,(H2,16,17,18,19,20).
What are the key properties of N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine?
N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N'-(7H-purin-6-yl)ethane-1,2-diamine is sourced from PubChem (CID 78990142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).