2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C24H29N7 — CID 20609902

IUPAC2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21
InChIInChI=1S/C24H29N7/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30)
InChIKeyHSKXZTUXRLLKTQ-UHFFFAOYSA-N
MW415.55 g/mol
LogP4.45
Rot. Bonds9

About 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609902) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609902
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21
InChIInChI=1S/C24H29N7/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30)
InChIKeyHSKXZTUXRLLKTQ-UHFFFAOYSA-N
XLogP4.45
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609902) is 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NCCCN)nc21.
What is the InChIKey of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is HSKXZTUXRLLKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7/c1-17(2)31-16-28-21-22(29-24(30-23(21)31)26-14-6-13-25)27-15-18-9-11-20(12-10-18)19-7-4-3-5-8-19/h3-5,7-12,16-17H,6,13-15,25H2,1-2H3,(H2,26,27,29,30).
What are the key properties of 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 415.55 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).