2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol

C16H22N6O2 — CID 154993172

IUPAC2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol
SMILESC#CCC(CO)OC(C)n1cnc2c(N(C)C3CC3)nc(N)nc21
InChIInChI=1S/C16H22N6O2/c1-4-5-12(8-23)24-10(2)22-9-18-13-14(21(3)11-6-7-11)19-16(17)20-15(13)22/h1,9-12,23H,5-8H2,2-3H3,(H2,17,19,20)
InChIKeySSDSZXHPWPOEJK-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.93
Rot. Bonds7

About 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol

2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol (PubChem CID 154993172) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol.

Molecular Properties

Compound Name2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol
PubChem CID154993172
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol
SMILESC#CCC(CO)OC(C)n1cnc2c(N(C)C3CC3)nc(N)nc21
InChIInChI=1S/C16H22N6O2/c1-4-5-12(8-23)24-10(2)22-9-18-13-14(21(3)11-6-7-11)19-16(17)20-15(13)22/h1,9-12,23H,5-8H2,2-3H3,(H2,17,19,20)
InChIKeySSDSZXHPWPOEJK-UHFFFAOYSA-N
XLogP0.93
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(1R)-1-[2-amino-6-(dicyclopropylamino)purin-9-yl]-2-fluoroethoxy]pent-4-yne-1,3-diol
CID 139293851
(3R,4R)-4-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-2-methoxypentane-1,3-diol
CID 155481511
(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 122527474
(3R,4R)-2-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 166877573
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947
5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-fluoro-4-methyloxolane-3,3-diol
CID 141499837
[(1R,3R,4R,5S)-3-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] phosphono hydrogen phosphate
CID 154993105
2-amino-9-[(1R)-1-[(2S)-1-hydroxy-5-sulfanylpentan-2-yl]oxyethyl]-1H-purin-6-one
CID 142535864
(2R)-2-[[6-[cyclopropyl(methyl)amino]-9-methylpurin-2-yl]amino]butan-1-ol
CID 118977540
propan-2-yl (2S)-2-[[(2S,5S,6R)-5-[(1R)-1-[2-amino-6-(dimethylamino)purin-9-yl]ethoxy]-6-methyl-1,3-dioxepan-2-yl]amino]propanoate
CID 170050111
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 139293687
N'-(2-amino-9-propan-2-ylpurin-6-yl)-N'-methylmethanesulfonohydrazide
CID 145188830

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol?
The IUPAC name of 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol (CID 154993172) is 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol.
What is the SMILES notation for 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol?
The canonical SMILES for 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol is C#CCC(CO)OC(C)n1cnc2c(N(C)C3CC3)nc(N)nc21.
What is the InChIKey of 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol?
The InChIKey is SSDSZXHPWPOEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-4-5-12(8-23)24-10(2)22-9-18-13-14(21(3)11-6-7-11)19-16(17)20-15(13)22/h1,9-12,23H,5-8H2,2-3H3,(H2,17,19,20).
What are the key properties of 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol?
2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol has a molecular weight of 330.39 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-amino-6-[cyclopropyl(methyl)amino]purin-9-yl]ethoxy]pent-4-yn-1-ol is sourced from PubChem (CID 154993172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).