8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine

C16H19BrN6 — CID 18440405

IUPAC8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine
SMILESCCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIInChI=1S/C16H19BrN6/c1-2-10-23-14-12(20-15(23)17)13(18)21-16(22-14)19-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,18,19,21,22)
InChIKeyMNRXNKIRMSHKTK-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.24
Rot. Bonds6

About 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine

8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine (PubChem CID 18440405) has the molecular formula C16H19BrN6 and a molecular weight of 375.27 g/mol. Its IUPAC name is 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine.

Molecular Properties

Compound Name8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine
PubChem CID18440405
Molecular FormulaC16H19BrN6
Molecular Weight375.27 g/mol
Exact Mass374.09
IUPAC Name8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine
SMILESCCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIInChI=1S/C16H19BrN6/c1-2-10-23-14-12(20-15(23)17)13(18)21-16(22-14)19-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,18,19,21,22)
InChIKeyMNRXNKIRMSHKTK-UHFFFAOYSA-N
XLogP3.24
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzylaminopurine
CID 62389
Lerisetron
CID 65997
Roscovitine
CID 160355
Olomoucine
CID 4592
6-benzylamino-9-(2-tetrahydropyranyl)-9H-purine
CID 16834
9-(2-phenylethyl)-9H-purin-6-amine
CID 309375
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
N-(2-phenylethyl)-9H-purin-6-amine
CID 756669
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
8-isopropyl-2,6-diphenyl-9H-purine
CID 11536936
1-[[4-(Aminomethyl)phenyl]methyl]-2-Butyl-Imidazo[4,5-C]quinolin-4-Amine
CID 52945312
2-[Trans-(4-Aminocyclohexyl)Amino]-6-(Benzyl-Amino)-9-Cyclopentylpurine
CID 3543

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine?
The IUPAC name of 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine (CID 18440405) is 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine.
What is the SMILES notation for 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine?
The canonical SMILES for 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine is CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21.
What is the InChIKey of 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine?
The InChIKey is MNRXNKIRMSHKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN6/c1-2-10-23-14-12(20-15(23)17)13(18)21-16(22-14)19-9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H3,18,19,21,22).
What are the key properties of 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine?
8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine has a molecular weight of 375.27 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-(2-phenylethyl)-9-propylpurine-2,6-diamine is sourced from PubChem (CID 18440405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).