6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one

C16H21N7O — CID 86705213

IUPAC6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N)cc3)c2n1
InChIInChI=1S/C16H21N7O/c1-2-3-8-19-15-21-13(18)12-14(22-15)23(16(24)20-12)9-10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3,(H,20,24)(H3,18,19,21,22)
InChIKeyKYIRDIREQYYGKE-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.54
Rot. Bonds6

About 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one

6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one (PubChem CID 86705213) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
PubChem CID86705213
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N)cc3)c2n1
InChIInChI=1S/C16H21N7O/c1-2-3-8-19-15-21-13(18)12-14(22-15)23(16(24)20-12)9-10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3,(H,20,24)(H3,18,19,21,22)
InChIKeyKYIRDIREQYYGKE-UHFFFAOYSA-N
XLogP1.54
TPSA127.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one (CID 86705213) is 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N)cc3)c2n1.
What is the InChIKey of 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one?
The InChIKey is KYIRDIREQYYGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-2-3-8-19-15-21-13(18)12-14(22-15)23(16(24)20-12)9-10-4-6-11(17)7-5-10/h4-7H,2-3,8-9,17H2,1H3,(H,20,24)(H3,18,19,21,22).
What are the key properties of 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one?
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one has a molecular weight of 327.39 g/mol, XLogP of 1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one is sourced from PubChem (CID 86705213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).