6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one

C20H35N7O2 — CID 44816393

IUPAC6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C20H35N7O2/c1-4-5-14-29-19-23-17(21)16-18(24-19)27(20(28)22-16)9-7-6-8-25-10-12-26(13-11-25)15(2)3/h15H,4-14H2,1-3H3,(H,22,28)(H2,21,23,24)
InChIKeyYAZUGADDKIIJOC-UHFFFAOYSA-N
MW405.55 g/mol
LogP1.69
Rot. Bonds10

About 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one

6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one (PubChem CID 44816393) has the molecular formula C20H35N7O2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
PubChem CID44816393
Molecular FormulaC20H35N7O2
Molecular Weight405.55 g/mol
Exact Mass405.29
IUPAC Name6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C20H35N7O2/c1-4-5-14-29-19-23-17(21)16-18(24-19)27(20(28)22-16)9-7-6-8-25-10-12-26(13-11-25)15(2)3/h15H,4-14H2,1-3H3,(H,22,28)(H2,21,23,24)
InChIKeyYAZUGADDKIIJOC-UHFFFAOYSA-N
XLogP1.69
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one (CID 44816393) is 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1.
What is the InChIKey of 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The InChIKey is YAZUGADDKIIJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2/c1-4-5-14-29-19-23-17(21)16-18(24-19)27(20(28)22-16)9-7-6-8-25-10-12-26(13-11-25)15(2)3/h15H,4-14H2,1-3H3,(H,22,28)(H2,21,23,24).
What are the key properties of 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one has a molecular weight of 405.55 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one is sourced from PubChem (CID 44816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).