N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine

C25H39N7 — CID 70126292

IUPACN'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)CCN(CCN(CC)CC)c1cccc(-c2nc3ncncc3n2CC)c1
InChIInChI=1S/C25H39N7/c1-6-29(7-2)14-16-31(17-15-30(8-3)9-4)22-13-11-12-21(18-22)25-28-24-23(32(25)10-5)19-26-20-27-24/h11-13,18-20H,6-10,14-17H2,1-5H3
InChIKeyPCVBVSNFYVVOHF-UHFFFAOYSA-N
MW437.64 g/mol
LogP4.00
Rot. Bonds13

About N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine

N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine (PubChem CID 70126292) has the molecular formula C25H39N7 and a molecular weight of 437.64 g/mol. Its IUPAC name is N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine
PubChem CID70126292
Molecular FormulaC25H39N7
Molecular Weight437.64 g/mol
Exact Mass437.33
IUPAC NameN'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine
SMILESCCN(CC)CCN(CCN(CC)CC)c1cccc(-c2nc3ncncc3n2CC)c1
InChIInChI=1S/C25H39N7/c1-6-29(7-2)14-16-31(17-15-30(8-3)9-4)22-13-11-12-21(18-22)25-28-24-23(32(25)10-5)19-26-20-27-24/h11-13,18-20H,6-10,14-17H2,1-5H3
InChIKeyPCVBVSNFYVVOHF-UHFFFAOYSA-N
XLogP4.00
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine (CID 70126292) is N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine is CCN(CC)CCN(CCN(CC)CC)c1cccc(-c2nc3ncncc3n2CC)c1.
What is the InChIKey of N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine?
The InChIKey is PCVBVSNFYVVOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7/c1-6-29(7-2)14-16-31(17-15-30(8-3)9-4)22-13-11-12-21(18-22)25-28-24-23(32(25)10-5)19-26-20-27-24/h11-13,18-20H,6-10,14-17H2,1-5H3.
What are the key properties of N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine?
N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine has a molecular weight of 437.64 g/mol, XLogP of 4.00, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(diethylamino)ethyl]-N,N-diethyl-N'-[3-(7-ethylpurin-8-yl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 70126292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).