1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

C21H25N5O2 — CID 6538966

IUPAC1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H25N5O2/c1-6-21(4,27)12-11-17-24-19(23-15-7-9-16(28-5)10-8-15)18-20(25-17)26(13-22-18)14(2)3/h7-10,13-14,27H,6H2,1-5H3,(H,23,24,25)
InChIKeyDGOKLJDKDDKOQC-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.67
Rot. Bonds5

About 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol

1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538966) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538966
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H25N5O2/c1-6-21(4,27)12-11-17-24-19(23-15-7-9-16(28-5)10-8-15)18-20(25-17)26(13-22-18)14(2)3/h7-10,13-14,27H,6H2,1-5H3,(H,23,24,25)
InChIKeyDGOKLJDKDDKOQC-UHFFFAOYSA-N
XLogP3.67
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538966) is 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(Nc2ccc(OC)cc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is DGOKLJDKDDKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-6-21(4,27)12-11-17-24-19(23-15-7-9-16(28-5)10-8-15)18-20(25-17)26(13-22-18)14(2)3/h7-10,13-14,27H,6H2,1-5H3,(H,23,24,25).
What are the key properties of 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 379.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).