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

C19H28N8O2 — CID 25071151

IUPAC6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIInChI=1S/C19H28N8O2/c1-4-5-8-21-18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-6-7-14(22-11-13)29-10-9-26(2)3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,28)(H3,20,21,24,25)
InChIKeySSZHESNDOMBSRV-UHFFFAOYSA-N
MW400.49 g/mol
LogP1.30
Rot. Bonds10

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

6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25071151) has the molecular formula C19H28N8O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25071151
Molecular FormulaC19H28N8O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1
InChIInChI=1S/C19H28N8O2/c1-4-5-8-21-18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-6-7-14(22-11-13)29-10-9-26(2)3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,28)(H3,20,21,24,25)
InChIKeySSZHESNDOMBSRV-UHFFFAOYSA-N
XLogP1.30
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 51.30
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-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 25071151) is 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is SSZHESNDOMBSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8O2/c1-4-5-8-21-18-24-16(20)15-17(25-18)27(19(28)23-15)12-13-6-7-14(22-11-13)29-10-9-26(2)3/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,23,28)(H3,20,21,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 400.49 g/mol, XLogP of 1.30, 10 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-[2-(dimethylamino)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25071151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).