[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol

C24H26N6O2 — CID 117085845

IUPAC[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCCOc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C24H26N6O2/c31-16-19-10-7-14-29(19)24-27-22(25-13-15-32-20-11-5-2-6-12-20)21-23(28-24)30(17-26-21)18-8-3-1-4-9-18/h1-6,8-9,11-12,17,19,31H,7,10,13-16H2,(H,25,27,28)
InChIKeyCKSDWIBAZNHWHY-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.27
Rot. Bonds8

About [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117085845) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117085845
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCCOc2ccccc2)c2ncn(-c3ccccc3)c2n1
InChIInChI=1S/C24H26N6O2/c31-16-19-10-7-14-29(19)24-27-22(25-13-15-32-20-11-5-2-6-12-20)21-23(28-24)30(17-26-21)18-8-3-1-4-9-18/h1-6,8-9,11-12,17,19,31H,7,10,13-16H2,(H,25,27,28)
InChIKeyCKSDWIBAZNHWHY-UHFFFAOYSA-N
XLogP3.27
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
CID 117085292
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
[1-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-thiophen-3-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117080461
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
CID 117082494
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
CID 117081150
6-N-(2-phenoxyethyl)-9-phenyl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117088420
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236

Frequently Asked Questions

What is the IUPAC name of [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol (CID 117085845) is [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1nc(NCCOc2ccccc2)c2ncn(-c3ccccc3)c2n1.
What is the InChIKey of [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is CKSDWIBAZNHWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c31-16-19-10-7-14-29(19)24-27-22(25-13-15-32-20-11-5-2-6-12-20)21-23(28-24)30(17-26-21)18-8-3-1-4-9-18/h1-6,8-9,11-12,17,19,31H,7,10,13-16H2,(H,25,27,28).
What are the key properties of [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 430.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117085845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).