6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one

C21H29N7O — CID 71717965

IUPAC6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(N4CCCCC4)c3)c2n1
InChIInChI=1S/C21H29N7O/c1-2-3-10-23-20-25-18(22)17-19(26-20)28(21(29)24-17)14-15-8-7-9-16(13-15)27-11-5-4-6-12-27/h7-9,13H,2-6,10-12,14H2,1H3,(H,24,29)(H3,22,23,25,26)
InChIKeyURCZUGVWFOOLTP-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.95
Rot. Bonds7

About 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one (PubChem CID 71717965) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one
PubChem CID71717965
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(N4CCCCC4)c3)c2n1
InChIInChI=1S/C21H29N7O/c1-2-3-10-23-20-25-18(22)17-19(26-20)28(21(29)24-17)14-15-8-7-9-16(13-15)27-11-5-4-6-12-27/h7-9,13H,2-6,10-12,14H2,1H3,(H,24,29)(H3,22,23,25,26)
InChIKeyURCZUGVWFOOLTP-UHFFFAOYSA-N
XLogP2.95
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one (CID 71717965) is 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(N4CCCCC4)c3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one?
The InChIKey is URCZUGVWFOOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-2-3-10-23-20-25-18(22)17-19(26-20)28(21(29)24-17)14-15-8-7-9-16(13-15)27-11-5-4-6-12-27/h7-9,13H,2-6,10-12,14H2,1H3,(H,24,29)(H3,22,23,25,26).
What are the key properties of 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one has a molecular weight of 395.51 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(3-piperidin-1-ylphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 71717965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).