6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine

C29H30N6 — CID 118420609

IUPAC6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
SMILESCCCCc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C29H30N6/c1-2-3-10-22-15-17-25(18-16-22)32-29-33-27-26(30-21-31-27)28(34-29)35(19-23-11-6-4-7-12-23)20-24-13-8-5-9-14-24/h4-9,11-18,21H,2-3,10,19-20H2,1H3,(H2,30,31,32,33,34)
InChIKeyCEHHULHCIZCUBI-UHFFFAOYSA-N
MW462.60 g/mol
LogP6.65
Rot. Bonds10

About 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine

6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine (PubChem CID 118420609) has the molecular formula C29H30N6 and a molecular weight of 462.60 g/mol. Its IUPAC name is 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
PubChem CID118420609
Molecular FormulaC29H30N6
Molecular Weight462.60 g/mol
Exact Mass462.25
IUPAC Name6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine
SMILESCCCCc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C29H30N6/c1-2-3-10-22-15-17-25(18-16-22)32-29-33-27-26(30-21-31-27)28(34-29)35(19-23-11-6-4-7-12-23)20-24-13-8-5-9-14-24/h4-9,11-18,21H,2-3,10,19-20H2,1H3,(H2,30,31,32,33,34)
InChIKeyCEHHULHCIZCUBI-UHFFFAOYSA-N
XLogP6.65
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]-7H-purine-2,6-diamine
CID 118420739
N-benzyl-2-chloro-N-ethyl-7H-purin-6-amine
CID 104787062
6-N,6-N-dibutyl-2-N-ethyl-7H-purine-2,6-diamine
CID 114783314
2-[(2-amino-7H-purin-6-yl)-benzylamino]ethanol
CID 114784943
N-methyl-6-(3-phenylpropoxy)-7H-purin-2-amine
CID 114787552
6-N,6-N-diethyl-2-N-methyl-7H-purine-2,6-diamine
CID 114783569
2-(4-butylanilino)-3,7-dihydropurine-6-thione
CID 3005246
N-benzyl-2-chloro-N-(naphthalen-1-ylmethyl)-7H-purin-6-amine
CID 141230720
7-[4-[[6-(diethylamino)-7H-purin-2-yl]amino]phenoxy]-N-hydroxyheptanamide
CID 118518128
6-N-benzyl-6-N-propan-2-yl-7H-purine-2,6-diamine
CID 114783307
5-amino-4-(4-butylanilino)-1H-pyrimidin-6-one
CID 135709693
N-methyl-2-(3-phenylpropyl)-7H-purin-6-amine
CID 11747563

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine?
The IUPAC name of 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine (CID 118420609) is 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine is CCCCc1ccc(Nc2nc(N(Cc3ccccc3)Cc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine?
The InChIKey is CEHHULHCIZCUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6/c1-2-3-10-22-15-17-25(18-16-22)32-29-33-27-26(30-21-31-27)28(34-29)35(19-23-11-6-4-7-12-23)20-24-13-8-5-9-14-24/h4-9,11-18,21H,2-3,10,19-20H2,1H3,(H2,30,31,32,33,34).
What are the key properties of 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine?
6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine has a molecular weight of 462.60 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibenzyl-2-N-(4-butylphenyl)-7H-purine-2,6-diamine is sourced from PubChem (CID 118420609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).