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

C22H27N5O2 — CID 6538967

IUPAC1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCOc1ccc(Nc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-6-22(5,28)13-12-18-25-20(19-21(26-18)27(14-23-19)15(3)4)24-16-8-10-17(11-9-16)29-7-2/h8-11,14-15,28H,6-7H2,1-5H3,(H,24,25,26)
InChIKeyFVOYXCNJIASCPE-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.06
Rot. Bonds6

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

1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538967) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538967
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCOc1ccc(Nc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H27N5O2/c1-6-22(5,28)13-12-18-25-20(19-21(26-18)27(14-23-19)15(3)4)24-16-8-10-17(11-9-16)29-7-2/h8-11,14-15,28H,6-7H2,1-5H3,(H,24,25,26)
InChIKeyFVOYXCNJIASCPE-UHFFFAOYSA-N
XLogP4.06
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.06
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-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538967) is 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCOc1ccc(Nc2nc(C#CC(C)(O)CC)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is FVOYXCNJIASCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-6-22(5,28)13-12-18-25-20(19-21(26-18)27(14-23-19)15(3)4)24-16-8-10-17(11-9-16)29-7-2/h8-11,14-15,28H,6-7H2,1-5H3,(H,24,25,26).
What are the key properties of 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 393.49 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-ethoxyanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).