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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Related Compounds

6-amino-2-(butylamino)-9-[3-(4-tert-butylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67224146
6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67223599
9-[5-(azepan-1-yl)pentyl]-2-(butylamino)-6-(methylamino)-7H-purin-8-one
CID 135129760
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-2-(butylamino)-9-[3-(oxolan-2-ylmethylamino)propyl]-7H-purin-8-one
CID 67224012
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
6-amino-2-pentan-2-yloxy-9-(5-piperazin-1-ylpentyl)-7H-purin-8-one
CID 77243574
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25070830
4-amino-2-(butylamino)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240841

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).