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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Related Compounds

2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
CID 142640760
3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]-methylamino]propan-1-ol
CID 10641864
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
2-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]oxybutan-1-ol
CID 91453215
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
3-methyl-2-[[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;sulfane
CID 161351604
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385

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).