3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol

C19H24N6O2 — CID 89287921

IUPAC3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol
SMILESNc1ccccc1-c1nc(NCCCO)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C19H24N6O2/c20-14-7-2-1-6-13(14)16-17-18(24-19(23-16)21-9-5-10-26)25(12-22-17)15-8-3-4-11-27-15/h1-2,6-7,12,15,26H,3-5,8-11,20H2,(H,21,23,24)
InChIKeyIGHDVVIXFQLPOH-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.57
Rot. Bonds6

About 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol

3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol (PubChem CID 89287921) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol
PubChem CID89287921
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol
SMILESNc1ccccc1-c1nc(NCCCO)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C19H24N6O2/c20-14-7-2-1-6-13(14)16-17-18(24-19(23-16)21-9-5-10-26)25(12-22-17)15-8-3-4-11-27-15/h1-2,6-7,12,15,26H,3-5,8-11,20H2,(H,21,23,24)
InChIKeyIGHDVVIXFQLPOH-UHFFFAOYSA-N
XLogP2.57
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol (CID 89287921) is 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol is Nc1ccccc1-c1nc(NCCCO)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol?
The InChIKey is IGHDVVIXFQLPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c20-14-7-2-1-6-13(14)16-17-18(24-19(23-16)21-9-5-10-26)25(12-22-17)15-8-3-4-11-27-15/h1-2,6-7,12,15,26H,3-5,8-11,20H2,(H,21,23,24).
What are the key properties of 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol?
3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol has a molecular weight of 368.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-aminophenyl)-9-(oxan-2-yl)purin-2-yl]amino]propan-1-ol is sourced from PubChem (CID 89287921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).