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

C23H28N8O4 — CID 154702419

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)nc4)nc3)c2n1
InChIInChI=1S/C23H28N8O4/c1-2-3-10-34-22-29-20(24)19-21(30-22)31(23(33)28-19)14-15-4-7-18(27-11-15)35-17-6-5-16(26-13-17)12-25-8-9-32/h4-7,11,13,25,32H,2-3,8-10,12,14H2,1H3,(H,28,33)(H2,24,29,30)
InChIKeyDQBJFXBPZYWMIY-UHFFFAOYSA-N
MW480.53 g/mol
LogP1.59
Rot. Bonds12

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

6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702419) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702419
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)nc4)nc3)c2n1
InChIInChI=1S/C23H28N8O4/c1-2-3-10-34-22-29-20(24)19-21(30-22)31(23(33)28-19)14-15-4-7-18(27-11-15)35-17-6-5-16(26-13-17)12-25-8-9-32/h4-7,11,13,25,32H,2-3,8-10,12,14H2,1H3,(H,28,33)(H2,24,29,30)
InChIKeyDQBJFXBPZYWMIY-UHFFFAOYSA-N
XLogP1.59
TPSA166.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702419) is 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)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-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNCCO)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is DQBJFXBPZYWMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-2-3-10-34-22-29-20(24)19-21(30-22)31(23(33)28-19)14-15-4-7-18(27-11-15)35-17-6-5-16(26-13-17)12-25-8-9-32/h4-7,11,13,25,32H,2-3,8-10,12,14H2,1H3,(H,28,33)(H2,24,29,30).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(2-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 480.53 g/mol, XLogP of 1.59, 12 rotatable bonds, 4 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-hydroxyethylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).