6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one

C14H18N8O — CID 11602096

IUPAC6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnccn3)c2n1
InChIInChI=1S/C14H18N8O/c1-2-3-4-18-13-20-11(15)10-12(21-13)22(14(23)19-10)8-9-7-16-5-6-17-9/h5-7H,2-4,8H2,1H3,(H,19,23)(H3,15,18,20,21)
InChIKeyLPVVZXBXICHCMH-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.75
Rot. Bonds6

About 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one

6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one (PubChem CID 11602096) has the molecular formula C14H18N8O and a molecular weight of 314.35 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one
PubChem CID11602096
Molecular FormulaC14H18N8O
Molecular Weight314.35 g/mol
Exact Mass314.16
IUPAC Name6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnccn3)c2n1
InChIInChI=1S/C14H18N8O/c1-2-3-4-18-13-20-11(15)10-12(21-13)22(14(23)19-10)8-9-7-16-5-6-17-9/h5-7H,2-4,8H2,1H3,(H,19,23)(H3,15,18,20,21)
InChIKeyLPVVZXBXICHCMH-UHFFFAOYSA-N
XLogP0.75
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one (CID 11602096) is 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnccn3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one?
The InChIKey is LPVVZXBXICHCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N8O/c1-2-3-4-18-13-20-11(15)10-12(21-13)22(14(23)19-10)8-9-7-16-5-6-17-9/h5-7H,2-4,8H2,1H3,(H,19,23)(H3,15,18,20,21).
What are the key properties of 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one?
6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one has a molecular weight of 314.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-(pyrazin-2-ylmethyl)-7H-purin-8-one is sourced from PubChem (CID 11602096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).