6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C24H30N8O4 — CID 154702418

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)nc4)nc3)c2n1
InChIInChI=1S/C24H30N8O4/c1-3-4-10-35-23-30-21(25)20-22(31-23)32(24(33)29-20)15-16-5-8-19(28-12-16)36-18-7-6-17(27-14-18)13-26-9-11-34-2/h5-8,12,14,26H,3-4,9-11,13,15H2,1-2H3,(H,29,33)(H2,25,30,31)
InChIKeyLGDLVCPDYSREOG-UHFFFAOYSA-N
MW494.56 g/mol
LogP2.25
Rot. Bonds13

About 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702418) has the molecular formula C24H30N8O4 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702418
Molecular FormulaC24H30N8O4
Molecular Weight494.56 g/mol
Exact Mass494.24
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)nc4)nc3)c2n1
InChIInChI=1S/C24H30N8O4/c1-3-4-10-35-23-30-21(25)20-22(31-23)32(24(33)29-20)15-16-5-8-19(28-12-16)36-18-7-6-17(27-14-18)13-26-9-11-34-2/h5-8,12,14,26H,3-4,9-11,13,15H2,1-2H3,(H,29,33)(H2,25,30,31)
InChIKeyLGDLVCPDYSREOG-UHFFFAOYSA-N
XLogP2.25
TPSA155.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702418) is 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCOC)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is LGDLVCPDYSREOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O4/c1-3-4-10-35-23-30-21(25)20-22(31-23)32(24(33)29-20)15-16-5-8-19(28-12-16)36-18-7-6-17(27-14-18)13-26-9-11-34-2/h5-8,12,14,26H,3-4,9-11,13,15H2,1-2H3,(H,29,33)(H2,25,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 494.56 g/mol, XLogP of 2.25, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[[6-[(2-methoxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).