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

C20H30N8O2 — CID 59281148

IUPAC6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)nc3)c2n1
InChIInChI=1S/C20H30N8O2/c1-4-5-9-22-19-25-17(21)16-18(26-19)28(20(29)24-16)13-14-7-8-15(23-12-14)30-11-6-10-27(2)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H,24,29)(H3,21,22,25,26)
InChIKeyACRFYXBXIOQJSA-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.69
Rot. Bonds11

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

6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 59281148) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID59281148
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)nc3)c2n1
InChIInChI=1S/C20H30N8O2/c1-4-5-9-22-19-25-17(21)16-18(26-19)28(20(29)24-16)13-14-7-8-15(23-12-14)30-11-6-10-27(2)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H,24,29)(H3,21,22,25,26)
InChIKeyACRFYXBXIOQJSA-UHFFFAOYSA-N
XLogP1.69
TPSA126.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.69
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-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 59281148) is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCCN(C)C)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is ACRFYXBXIOQJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O2/c1-4-5-9-22-19-25-17(21)16-18(26-19)28(20(29)24-16)13-14-7-8-15(23-12-14)30-11-6-10-27(2)3/h7-8,12H,4-6,9-11,13H2,1-3H3,(H,24,29)(H3,21,22,25,26).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 414.51 g/mol, XLogP of 1.69, 11 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-[3-(dimethylamino)propoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 59281148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).