6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C25H30N8O4 — CID 154702421

IUPAC6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCOCC5)nc4)nc3)c2n1
InChIInChI=1S/C25H30N8O4/c1-2-3-10-36-24-30-22(26)21-23(31-24)33(25(34)29-21)15-17-4-7-20(28-13-17)37-19-6-5-18(27-14-19)16-32-8-11-35-12-9-32/h4-7,13-14H,2-3,8-12,15-16H2,1H3,(H,29,34)(H2,26,30,31)
InChIKeyVJNVUQIFCLNGOX-UHFFFAOYSA-N
MW506.57 g/mol
LogP2.34
Rot. Bonds10

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

6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702421) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID154702421
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCOCC5)nc4)nc3)c2n1
InChIInChI=1S/C25H30N8O4/c1-2-3-10-36-24-30-22(26)21-23(31-24)33(25(34)29-21)15-17-4-7-20(28-13-17)37-19-6-5-18(27-14-19)16-32-8-11-35-12-9-32/h4-7,13-14H,2-3,8-12,15-16H2,1H3,(H,29,34)(H2,26,30,31)
InChIKeyVJNVUQIFCLNGOX-UHFFFAOYSA-N
XLogP2.34
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
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-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

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Tyk2-IN-14
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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702421) is 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CN5CCOCC5)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is VJNVUQIFCLNGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-2-3-10-36-24-30-22(26)21-23(31-24)33(25(34)29-21)15-17-4-7-20(28-13-17)37-19-6-5-18(27-14-19)16-32-8-11-35-12-9-32/h4-7,13-14H,2-3,8-12,15-16H2,1H3,(H,29,34)(H2,26,30,31).
What are the key properties of 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 506.57 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[[6-(morpholin-4-ylmethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).