1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol

C24H28N6O2 — CID 54227456

IUPAC1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(O)N(c1nc(Nc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C24H28N6O2/c1-15(2)29-14-25-21-22(27-24(28-23(21)29)30(16(3)31)17(4)32)26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,31-32H,1-4H3,(H,26,27,28)
InChIKeyQGWIPRIOIBEZGL-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.30
Rot. Bonds7

About 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol

1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 54227456) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID54227456
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(O)N(c1nc(Nc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C24H28N6O2/c1-15(2)29-14-25-21-22(27-24(28-23(21)29)30(16(3)31)17(4)32)26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,31-32H,1-4H3,(H,26,27,28)
InChIKeyQGWIPRIOIBEZGL-UHFFFAOYSA-N
XLogP4.30
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 54227456) is 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(O)N(c1nc(Nc2ccc(-c3ccccc3)cc2)c2ncn(C(C)C)c2n1)C(C)O.
What is the InChIKey of 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is QGWIPRIOIBEZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-15(2)29-14-25-21-22(27-24(28-23(21)29)30(16(3)31)17(4)32)26-20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-17,31-32H,1-4H3,(H,26,27,28).
What are the key properties of 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 432.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 54227456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).