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

C20H36N8O — CID 67224926

IUPAC6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C20H36N8O/c1-4-5-8-22-19-24-17(21)16-18(25-19)28(20(29)23-16)10-7-6-9-26-11-13-27(14-12-26)15(2)3/h15H,4-14H2,1-3H3,(H,23,29)(H3,21,22,24,25)
InChIKeyUYIVBIIGQPWDRV-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.72
Rot. Bonds10

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

6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one (PubChem CID 67224926) has the molecular formula C20H36N8O and a molecular weight of 404.56 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
PubChem CID67224926
Molecular FormulaC20H36N8O
Molecular Weight404.56 g/mol
Exact Mass404.30
IUPAC Name6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1
InChIInChI=1S/C20H36N8O/c1-4-5-8-22-19-24-17(21)16-18(25-19)28(20(29)23-16)10-7-6-9-26-11-13-27(14-12-26)15(2)3/h15H,4-14H2,1-3H3,(H,23,29)(H3,21,22,24,25)
InChIKeyUYIVBIIGQPWDRV-UHFFFAOYSA-N
XLogP1.72
TPSA108.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
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-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one (CID 67224926) is 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(CCCCN3CCN(C(C)C)CC3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
The InChIKey is UYIVBIIGQPWDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N8O/c1-4-5-8-22-19-24-17(21)16-18(25-19)28(20(29)23-16)10-7-6-9-26-11-13-27(14-12-26)15(2)3/h15H,4-14H2,1-3H3,(H,23,29)(H3,21,22,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one has a molecular weight of 404.56 g/mol, XLogP of 1.72, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one is sourced from PubChem (CID 67224926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).