5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C17H22N4O2 — CID 155086997

IUPAC5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC#Cc1cn(C2CC(OC)C(CC)O2)c2ncnc(N)c12
InChIInChI=1S/C17H22N4O2/c1-4-6-7-11-9-21(17-15(11)16(18)19-10-20-17)14-8-13(22-3)12(5-2)23-14/h9-10,12-14H,4-5,8H2,1-3H3,(H2,18,19,20)
InChIKeyUGLRLYAAFOCUNP-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.49
Rot. Bonds3

About 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155086997) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155086997
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC#Cc1cn(C2CC(OC)C(CC)O2)c2ncnc(N)c12
InChIInChI=1S/C17H22N4O2/c1-4-6-7-11-9-21(17-15(11)16(18)19-10-20-17)14-8-13(22-3)12(5-2)23-14/h9-10,12-14H,4-5,8H2,1-3H3,(H2,18,19,20)
InChIKeyUGLRLYAAFOCUNP-UHFFFAOYSA-N
XLogP2.49
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R,3R,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl]oxybutan-2-one
CID 163622545
acetic acid;[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-ethyloxolan-3-yl] 2,2-dimethylpropanoate
CID 158167602
7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118490884
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
(2R,3S,5R)-5-(4-amino-5-octa-1,7-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 13008896
5-(3-aminoprop-1-ynyl)-7-[4-(azidomethoxy)-5-[bis(phosphanyl)phosphanyloxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 58021805
(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 10941041
N'-[5-but-1-ynyl-7-[5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 67474144
[[(3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 139342032
[[(2R,3R,5R)-5-(4-amino-5-prop-1-ynylpyrrolo[2,3-d]pyrimidin-7-yl)-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 118982951
(2R,4R,5R)-2-(4-amino-5-hexa-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-ol
CID 59267107

Frequently Asked Questions

What is the IUPAC name of 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 155086997) is 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CCC#Cc1cn(C2CC(OC)C(CC)O2)c2ncnc(N)c12.
What is the InChIKey of 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UGLRLYAAFOCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-4-6-7-11-9-21(17-15(11)16(18)19-10-20-17)14-8-13(22-3)12(5-2)23-14/h9-10,12-14H,4-5,8H2,1-3H3,(H2,18,19,20).
What are the key properties of 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 314.39 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-ynyl-7-(5-ethyl-4-methoxyoxolan-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155086997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).