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

C25H30N8O3 — CID 154702416

IUPAC6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5CCC5)nc4)nc3)c2n1
InChIInChI=1S/C25H30N8O3/c1-2-3-11-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-16-7-10-20(29-12-16)36-19-9-8-18(28-14-19)13-27-17-5-4-6-17/h7-10,12,14,17,27H,2-6,11,13,15H2,1H3,(H,30,34)(H2,26,31,32)
InChIKeyFMNYIHVZNOYGNI-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.15
Rot. Bonds11

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

6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702416) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702416
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5CCC5)nc4)nc3)c2n1
InChIInChI=1S/C25H30N8O3/c1-2-3-11-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-16-7-10-20(29-12-16)36-19-9-8-18(28-14-19)13-27-17-5-4-6-17/h7-10,12,14,17,27H,2-6,11,13,15H2,1H3,(H,30,34)(H2,26,31,32)
InChIKeyFMNYIHVZNOYGNI-UHFFFAOYSA-N
XLogP3.15
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702416) is 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CNC5CCC5)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is FMNYIHVZNOYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-2-3-11-35-24-31-22(26)21-23(32-24)33(25(34)30-21)15-16-7-10-20(29-12-16)36-19-9-8-18(28-14-19)13-27-17-5-4-6-17/h7-10,12,14,17,27H,2-6,11,13,15H2,1H3,(H,30,34)(H2,26,31,32).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 490.57 g/mol, XLogP of 3.15, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[[6-[(cyclobutylamino)methyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).