2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol

C19H21N5O — CID 166322803

IUPAC2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
SMILESC#CCC(C)N(C)c1ncnc2c1ncn2CC(O)c1ccccc1
InChIInChI=1S/C19H21N5O/c1-4-8-14(2)23(3)18-17-19(21-12-20-18)24(13-22-17)11-16(25)15-9-6-5-7-10-15/h1,5-7,9-10,12-14,16,25H,8,11H2,2-3H3
InChIKeyAXCXNDDKCMQFEF-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.41
Rot. Bonds6

About 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol

2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol (PubChem CID 166322803) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
PubChem CID166322803
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
SMILESC#CCC(C)N(C)c1ncnc2c1ncn2CC(O)c1ccccc1
InChIInChI=1S/C19H21N5O/c1-4-8-14(2)23(3)18-17-19(21-12-20-18)24(13-22-17)11-16(25)15-9-6-5-7-10-15/h1,5-7,9-10,12-14,16,25H,8,11H2,2-3H3
InChIKeyAXCXNDDKCMQFEF-UHFFFAOYSA-N
XLogP2.41
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol?
The IUPAC name of 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol (CID 166322803) is 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol.
What is the SMILES notation for 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol?
The canonical SMILES for 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol is C#CCC(C)N(C)c1ncnc2c1ncn2CC(O)c1ccccc1.
What is the InChIKey of 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol?
The InChIKey is AXCXNDDKCMQFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-4-8-14(2)23(3)18-17-19(21-12-20-18)24(13-22-17)11-16(25)15-9-6-5-7-10-15/h1,5-7,9-10,12-14,16,25H,8,11H2,2-3H3.
What are the key properties of 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol?
2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol has a molecular weight of 335.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol is sourced from PubChem (CID 166322803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).