6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

C21H30N8O2 — CID 156596158

IUPAC6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)nc3)c2n1
InChIInChI=1S/C21H30N8O2/c1-2-3-10-31-20-26-18(23)17-19(27-20)29(21(30)25-17)12-14-4-5-16(24-11-14)13-28-8-6-15(22)7-9-28/h4-5,11,15H,2-3,6-10,12-13,22H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyXRUBAVFCLJEBHZ-UHFFFAOYSA-N
MW426.53 g/mol
LogP1.25
Rot. Bonds8

About 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one

6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (PubChem CID 156596158) has the molecular formula C21H30N8O2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
PubChem CID156596158
Molecular FormulaC21H30N8O2
Molecular Weight426.53 g/mol
Exact Mass426.25
IUPAC Name6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)nc3)c2n1
InChIInChI=1S/C21H30N8O2/c1-2-3-10-31-20-26-18(23)17-19(27-20)29(21(30)25-17)12-14-4-5-16(24-11-14)13-28-8-6-15(22)7-9-28/h4-5,11,15H,2-3,6-10,12-13,22H2,1H3,(H,25,30)(H2,23,26,27)
InChIKeyXRUBAVFCLJEBHZ-UHFFFAOYSA-N
XLogP1.25
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 51.25
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-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one (CID 156596158) is 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN4CCC(N)CC4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
The InChIKey is XRUBAVFCLJEBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O2/c1-2-3-10-31-20-26-18(23)17-19(27-20)29(21(30)25-17)12-14-4-5-16(24-11-14)13-28-8-6-15(22)7-9-28/h4-5,11,15H,2-3,6-10,12-13,22H2,1H3,(H,25,30)(H2,23,26,27).
What are the key properties of 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one?
6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one has a molecular weight of 426.53 g/mol, XLogP of 1.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-[(4-aminopiperidin-1-yl)methyl]-3-pyridinyl]methyl]-2-butoxy-7H-purin-8-one is sourced from PubChem (CID 156596158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).