2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol

C20H28N6O5 — CID 87558491

IUPAC2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
SMILESCOc1ccc(CNc2nc(N(OCCO)OCCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C20H28N6O5/c1-14(2)25-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)25)26(30-10-8-27)31-11-9-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyBVEZGEKAODIZMK-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.68
Rot. Bonds12

About 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol

2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol (PubChem CID 87558491) has the molecular formula C20H28N6O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol.

Molecular Properties

Compound Name2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
PubChem CID87558491
Molecular FormulaC20H28N6O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
SMILESCOc1ccc(CNc2nc(N(OCCO)OCCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C20H28N6O5/c1-14(2)25-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)25)26(30-10-8-27)31-11-9-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyBVEZGEKAODIZMK-UHFFFAOYSA-N
XLogP1.68
TPSA127.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol?
The IUPAC name of 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol (CID 87558491) is 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol.
What is the SMILES notation for 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol?
The canonical SMILES for 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol is COc1ccc(CNc2nc(N(OCCO)OCCO)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol?
The InChIKey is BVEZGEKAODIZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O5/c1-14(2)25-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)25)26(30-10-8-27)31-11-9-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24).
What are the key properties of 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol?
2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol has a molecular weight of 432.48 g/mol, XLogP of 1.68, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol is sourced from PubChem (CID 87558491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).