8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine

C20H28N6O — CID 70315630

IUPAC8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine
SMILESCOCCCn1c(-c2cccc(N)c2)nc2cnc(NCC(C)(C)C)nc21
InChIInChI=1S/C20H28N6O/c1-20(2,3)13-23-19-22-12-16-18(25-19)26(9-6-10-27-4)17(24-16)14-7-5-8-15(21)11-14/h5,7-8,11-12H,6,9-10,13,21H2,1-4H3,(H,22,23,25)
InChIKeyJHSPDMILDWOOMG-UHFFFAOYSA-N
MW368.49 g/mol
LogP3.57
Rot. Bonds7

About 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine

8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine (PubChem CID 70315630) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine.

Molecular Properties

Compound Name8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine
PubChem CID70315630
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine
SMILESCOCCCn1c(-c2cccc(N)c2)nc2cnc(NCC(C)(C)C)nc21
InChIInChI=1S/C20H28N6O/c1-20(2,3)13-23-19-22-12-16-18(25-19)26(9-6-10-27-4)17(24-16)14-7-5-8-15(21)11-14/h5,7-8,11-12H,6,9-10,13,21H2,1-4H3,(H,22,23,25)
InChIKeyJHSPDMILDWOOMG-UHFFFAOYSA-N
XLogP3.57
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine?
The IUPAC name of 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine (CID 70315630) is 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine.
What is the SMILES notation for 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine?
The canonical SMILES for 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine is COCCCn1c(-c2cccc(N)c2)nc2cnc(NCC(C)(C)C)nc21.
What is the InChIKey of 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine?
The InChIKey is JHSPDMILDWOOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-20(2,3)13-23-19-22-12-16-18(25-19)26(9-6-10-27-4)17(24-16)14-7-5-8-15(21)11-14/h5,7-8,11-12H,6,9-10,13,21H2,1-4H3,(H,22,23,25).
What are the key properties of 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine?
8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine has a molecular weight of 368.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-N-(2,2-dimethylpropyl)-9-(3-methoxypropyl)purin-2-amine is sourced from PubChem (CID 70315630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).