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

C20H22ClN5O — CID 6538969

IUPAC1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H22ClN5O/c1-5-20(4,27)10-9-16-24-18(23-15-8-6-7-14(21)11-15)17-19(25-16)26(12-22-17)13(2)3/h6-8,11-13,27H,5H2,1-4H3,(H,23,24,25)
InChIKeyPTXLIQGTDWMAAF-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.32
Rot. Bonds4

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

1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (PubChem CID 6538969) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
PubChem CID6538969
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H22ClN5O/c1-5-20(4,27)10-9-16-24-18(23-15-8-6-7-14(21)11-15)17-19(25-16)26(12-22-17)13(2)3/h6-8,11-13,27H,5H2,1-4H3,(H,23,24,25)
InChIKeyPTXLIQGTDWMAAF-UHFFFAOYSA-N
XLogP4.32
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol (CID 6538969) is 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
The InChIKey is PTXLIQGTDWMAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-5-20(4,27)10-9-16-24-18(23-15-8-6-7-14(21)11-15)17-19(25-16)26(12-22-17)13(2)3/h6-8,11-13,27H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol?
1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol has a molecular weight of 383.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).