N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

C25H28N4O4 — CID 159618268

IUPACN-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c3c(=O)[nH]c(NC(=O)C(C)(C)C)nc32)C[C@H]1O
InChIInChI=1S/C25H28N4O4/c1-5-18-17(30)13-19(33-18)29-14-16(12-11-15-9-7-6-8-10-15)20-21(29)26-24(27-22(20)31)28-23(32)25(2,3)4/h6-10,14,17-19,30H,5,13H2,1-4H3,(H2,26,27,28,31,32)/t17-,18-,19-/m1/s1
InChIKeySGPJOYDPOUKGDF-GUDVDZBRSA-N
MW448.52 g/mol
LogP3.17
Rot. Bonds3

About N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide

N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (PubChem CID 159618268) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
PubChem CID159618268
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC NameN-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
SMILESCC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c3c(=O)[nH]c(NC(=O)C(C)(C)C)nc32)C[C@H]1O
InChIInChI=1S/C25H28N4O4/c1-5-18-17(30)13-19(33-18)29-14-16(12-11-15-9-7-6-8-10-15)20-21(29)26-24(27-22(20)31)28-23(32)25(2,3)4/h6-10,14,17-19,30H,5,13H2,1-4H3,(H2,26,27,28,31,32)/t17-,18-,19-/m1/s1
InChIKeySGPJOYDPOUKGDF-GUDVDZBRSA-N
XLogP3.17
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-pyridin-4-ylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 158085741
N-[5-hex-1-ynyl-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methylpropanamide
CID 135678278
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
2-amino-7-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-(5-oxohex-1-ynyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 157461163
N-[3-[2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 136986936
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
[[5-[2-amino-5-[2-(methylamino)ethynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydroxyphosphanyl hydrogen phosphite
CID 155261223
N-[3-[2-amino-7-[4-hydroxy-5-(methoxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2-hydroxyacetamide
CID 162524140
N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-cyano-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide
CID 135800161
2-amino-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 137251469
5-[2-[4-(dimethylamino)phenyl]ethynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101060454
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide (CID 159618268) is N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is CC[C@H]1O[C@@H](n2cc(C#Cc3ccccc3)c3c(=O)[nH]c(NC(=O)C(C)(C)C)nc32)C[C@H]1O.
What is the InChIKey of N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
The InChIKey is SGPJOYDPOUKGDF-GUDVDZBRSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-5-18-17(30)13-19(33-18)29-14-16(12-11-15-9-7-6-8-10-15)20-21(29)26-24(27-22(20)31)28-23(32)25(2,3)4/h6-10,14,17-19,30H,5,13H2,1-4H3,(H2,26,27,28,31,32)/t17-,18-,19-/m1/s1.
What are the key properties of N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide?
N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide has a molecular weight of 448.52 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-4-oxo-5-(2-phenylethynyl)-3H-pyrrolo[2,3-d]pyrimidin-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 159618268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).