[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate

C19H23N5O3 — CID 173079242

IUPAC[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC[C@H](n2cc(C#N)c3c(NCC=C(C)C)ncnc32)O1
InChIInChI=1S/C19H23N5O3/c1-12(2)6-7-21-18-17-14(8-20)9-24(19(17)23-11-22-18)16-5-4-15(27-16)10-26-13(3)25/h6,9,11,15-16H,4-5,7,10H2,1-3H3,(H,21,22,23)/t15?,16-/m1/s1
InChIKeyVUFLGKMFXSEXNP-OEMAIJDKSA-N
MW369.43 g/mol
LogP2.92
Rot. Bonds6

About [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate

[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate (PubChem CID 173079242) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
PubChem CID173079242
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC[C@H](n2cc(C#N)c3c(NCC=C(C)C)ncnc32)O1
InChIInChI=1S/C19H23N5O3/c1-12(2)6-7-21-18-17-14(8-20)9-24(19(17)23-11-22-18)16-5-4-15(27-16)10-26-13(3)25/h6,9,11,15-16H,4-5,7,10H2,1-3H3,(H,21,22,23)/t15?,16-/m1/s1
InChIKeyVUFLGKMFXSEXNP-OEMAIJDKSA-N
XLogP2.92
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 173079139
[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 86647759
[(2S,5R)-5-(6-isocyanatopurin-9-yl)oxolan-2-yl]methyl acetate
CID 155062707
[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 91131378
4-(3-methylbut-2-enylamino)pyrimidine-5-carbonitrile
CID 130541128
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
ethyl 1-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-3-cyanopyrrole-2-carboxylate
CID 10738453
[[(2S,5R)-5-[4-amino-5-[3-[6-(6-aminohexanoylamino)hexanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58932123
N-(3-methylbut-2-enyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 103525255
tert-butyl-[[5-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-dimethyl-λ4-sulfane;propane-2,2-diol
CID 145263622
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate (CID 173079242) is [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate is CC(=O)OCC1CC[C@H](n2cc(C#N)c3c(NCC=C(C)C)ncnc32)O1.
What is the InChIKey of [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
The InChIKey is VUFLGKMFXSEXNP-OEMAIJDKSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-12(2)6-7-21-18-17-14(8-20)9-24(19(17)23-11-22-18)16-5-4-15(27-16)10-26-13(3)25/h6,9,11,15-16H,4-5,7,10H2,1-3H3,(H,21,22,23)/t15?,16-/m1/s1.
What are the key properties of [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate?
[(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate has a molecular weight of 369.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-[5-cyano-4-(3-methylbut-2-enylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 173079242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).