6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one

C21H32N8O2 — CID 25071150

IUPAC6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(C)C)nc3)c2n1
InChIInChI=1S/C21H32N8O2/c1-4-5-10-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-8-9-16(24-13-15)31-12-7-6-11-28(2)3/h8-9,13H,4-7,10-12,14H2,1-3H3,(H,25,30)(H3,22,23,26,27)
InChIKeyACVUGGBXFAOEDQ-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.08
Rot. Bonds12

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

6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25071150) has the molecular formula C21H32N8O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25071150
Molecular FormulaC21H32N8O2
Molecular Weight428.54 g/mol
Exact Mass428.26
IUPAC Name6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(C)C)nc3)c2n1
InChIInChI=1S/C21H32N8O2/c1-4-5-10-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-8-9-16(24-13-15)31-12-7-6-11-28(2)3/h8-9,13H,4-7,10-12,14H2,1-3H3,(H,25,30)(H3,22,23,26,27)
InChIKeyACVUGGBXFAOEDQ-UHFFFAOYSA-N
XLogP2.08
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.08
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-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 25071150) is 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCCN(C)C)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is ACVUGGBXFAOEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N8O2/c1-4-5-10-23-20-26-18(22)17-19(27-20)29(21(30)25-17)14-15-8-9-16(24-13-15)31-12-7-6-11-28(2)3/h8-9,13H,4-7,10-12,14H2,1-3H3,(H,25,30)(H3,22,23,26,27).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 428.54 g/mol, XLogP of 2.08, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25071150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).