6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

C23H28N8O2 — CID 156596153

IUPAC6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccc(N)cc4)nc3)c2n1
InChIInChI=1S/C23H28N8O2/c1-2-3-10-33-22-29-20(25)19-21(30-22)31(23(32)28-19)14-16-6-9-18(27-12-16)13-26-11-15-4-7-17(24)8-5-15/h4-9,12,26H,2-3,10-11,13-14,24H2,1H3,(H,28,32)(H2,25,29,30)
InChIKeyOACSSFVVVJREFK-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.20
Rot. Bonds10

About 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 156596153) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID156596153
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccc(N)cc4)nc3)c2n1
InChIInChI=1S/C23H28N8O2/c1-2-3-10-33-22-29-20(25)19-21(30-22)31(23(32)28-19)14-16-6-9-18(27-12-16)13-26-11-15-4-7-17(24)8-5-15/h4-9,12,26H,2-3,10-11,13-14,24H2,1H3,(H,28,32)(H2,25,29,30)
InChIKeyOACSSFVVVJREFK-UHFFFAOYSA-N
XLogP2.20
TPSA149.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (CID 156596153) is 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CNCc4ccc(N)cc4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is OACSSFVVVJREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-2-3-10-33-22-29-20(25)19-21(30-22)31(23(32)28-19)14-16-6-9-18(27-12-16)13-26-11-15-4-7-17(24)8-5-15/h4-9,12,26H,2-3,10-11,13-14,24H2,1H3,(H,28,32)(H2,25,29,30).
What are the key properties of 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 448.53 g/mol, XLogP of 2.20, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-[[(4-aminophenyl)methylamino]methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 156596153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).