1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol

C20H23N5O — CID 6538965

IUPAC1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H23N5O/c1-5-20(4,26)12-11-16-23-18(22-15-9-7-6-8-10-15)17-19(24-16)25(13-21-17)14(2)3/h6-10,13-14,26H,5H2,1-4H3,(H,22,23,24)
InChIKeyZDLZMHXWJCQGTA-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.66
Rot. Bonds4

About 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol

1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol (PubChem CID 6538965) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol
PubChem CID6538965
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol
SMILESCCC(C)(O)C#Cc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H23N5O/c1-5-20(4,26)12-11-16-23-18(22-15-9-7-6-8-10-15)17-19(24-16)25(13-21-17)14(2)3/h6-10,13-14,26H,5H2,1-4H3,(H,22,23,24)
InChIKeyZDLZMHXWJCQGTA-UHFFFAOYSA-N
XLogP3.66
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.66
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-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol?
The IUPAC name of 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol (CID 6538965) is 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol.
What is the SMILES notation for 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol?
The canonical SMILES for 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol is CCC(C)(O)C#Cc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol?
The InChIKey is ZDLZMHXWJCQGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-5-20(4,26)12-11-16-23-18(22-15-9-7-6-8-10-15)17-19(24-16)25(13-21-17)14(2)3/h6-10,13-14,26H,5H2,1-4H3,(H,22,23,24).
What are the key properties of 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol?
1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol has a molecular weight of 349.44 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilino-9-propan-2-ylpurin-2-yl)-3-methylpent-1-yn-3-ol is sourced from PubChem (CID 6538965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).