6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one

C20H27N7O2 — CID 71719791

IUPAC6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCOCC4)cc3)c2n1
InChIInChI=1S/C20H27N7O2/c1-2-3-8-22-19-24-17(21)16-18(25-19)27(20(28)23-16)13-14-4-6-15(7-5-14)26-9-11-29-12-10-26/h4-7H,2-3,8-13H2,1H3,(H,23,28)(H3,21,22,24,25)
InChIKeyCOMQXCCFYDDEER-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.80
Rot. Bonds7

About 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 71719791) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
PubChem CID71719791
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCOCC4)cc3)c2n1
InChIInChI=1S/C20H27N7O2/c1-2-3-8-22-19-24-17(21)16-18(25-19)27(20(28)23-16)13-14-4-6-15(7-5-14)26-9-11-29-12-10-26/h4-7H,2-3,8-13H2,1H3,(H,23,28)(H3,21,22,24,25)
InChIKeyCOMQXCCFYDDEER-UHFFFAOYSA-N
XLogP1.80
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-morpholin-4-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one (CID 71719791) is 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCOCC4)cc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is COMQXCCFYDDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-2-3-8-22-19-24-17(21)16-18(25-19)27(20(28)23-16)13-14-4-6-15(7-5-14)26-9-11-29-12-10-26/h4-7H,2-3,8-13H2,1H3,(H,23,28)(H3,21,22,24,25).
What are the key properties of 6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(4-morpholin-4-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 397.48 g/mol, XLogP of 1.80, 7 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-morpholin-4-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 71719791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).