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

C22H32N8O3 — CID 59281104

IUPAC6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C22H32N8O3/c1-3-4-12-33-21-26-19(23)18-20(27-21)30(22(31)25-18)15-16-5-6-17(24-14-16)32-13-11-29-9-7-28(2)8-10-29/h5-6,14H,3-4,7-13,15H2,1-2H3,(H,25,31)(H2,23,26,27)
InChIKeyLFHHZNBLXCXRMX-UHFFFAOYSA-N
MW456.55 g/mol
LogP0.95
Rot. Bonds10

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

6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 59281104) has the molecular formula C22H32N8O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID59281104
Molecular FormulaC22H32N8O3
Molecular Weight456.55 g/mol
Exact Mass456.26
IUPAC Name6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCN(C)CC4)nc3)c2n1
InChIInChI=1S/C22H32N8O3/c1-3-4-12-33-21-26-19(23)18-20(27-21)30(22(31)25-18)15-16-5-6-17(24-14-16)32-13-11-29-9-7-28(2)8-10-29/h5-6,14H,3-4,7-13,15H2,1-2H3,(H,25,31)(H2,23,26,27)
InChIKeyLFHHZNBLXCXRMX-UHFFFAOYSA-N
XLogP0.95
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 59281104) is 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN4CCN(C)CC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is LFHHZNBLXCXRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O3/c1-3-4-12-33-21-26-19(23)18-20(27-21)30(22(31)25-18)15-16-5-6-17(24-14-16)32-13-11-29-9-7-28(2)8-10-29/h5-6,14H,3-4,7-13,15H2,1-2H3,(H,25,31)(H2,23,26,27).
What are the key properties of 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 456.55 g/mol, XLogP of 0.95, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 59281104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).