6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one

C18H24N8O2 — CID 156596133

IUPAC6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1
InChIInChI=1S/C18H24N8O2/c1-2-3-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11-4-5-11/h8-9,11,20H,2-7,10H2,1H3,(H,23,27)(H2,19,24,25)
InChIKeyUHQLVWXOBPCVBO-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.97
Rot. Bonds9

About 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one (PubChem CID 156596133) has the molecular formula C18H24N8O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
PubChem CID156596133
Molecular FormulaC18H24N8O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1
InChIInChI=1S/C18H24N8O2/c1-2-3-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11-4-5-11/h8-9,11,20H,2-7,10H2,1H3,(H,23,27)(H2,19,24,25)
InChIKeyUHQLVWXOBPCVBO-UHFFFAOYSA-N
XLogP0.97
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one (CID 156596133) is 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cnc(CNC4CC4)cn3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
The InChIKey is UHQLVWXOBPCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N8O2/c1-2-3-6-28-17-24-15(19)14-16(25-17)26(18(27)23-14)10-13-9-21-12(8-22-13)7-20-11-4-5-11/h8-9,11,20H,2-7,10H2,1H3,(H,23,27)(H2,19,24,25).
What are the key properties of 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one has a molecular weight of 384.44 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[5-[(cyclopropylamino)methyl]pyrazin-2-yl]methyl]-7H-purin-8-one is sourced from PubChem (CID 156596133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).