N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide

C16H19FN4O4 — CID 11953169

IUPACN-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILESC=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(NC(C)=O)c12
InChIInChI=1S/C16H19FN4O4/c1-4-9-5-21(15-16(3,17)12(24)10(6-22)25-15)14-11(9)13(18-7-19-14)20-8(2)23/h4-5,7,10,12,15,22,24H,1,6H2,2-3H3,(H,18,19,20,23)/t10-,12-,15-,16-/m1/s1
InChIKeyCCBRJAOTVUVLNZ-QTDMDRALSA-N
MW350.35 g/mol
LogP1.01
Rot. Bonds4

About N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide

N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide (PubChem CID 11953169) has the molecular formula C16H19FN4O4 and a molecular weight of 350.35 g/mol. Its IUPAC name is N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
PubChem CID11953169
Molecular FormulaC16H19FN4O4
Molecular Weight350.35 g/mol
Exact Mass350.14
IUPAC NameN-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
SMILESC=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(NC(C)=O)c12
InChIInChI=1S/C16H19FN4O4/c1-4-9-5-21(15-16(3,17)12(24)10(6-22)25-15)14-11(9)13(18-7-19-14)20-8(2)23/h4-5,7,10,12,15,22,24H,1,6H2,2-3H3,(H,18,19,20,23)/t10-,12-,15-,16-/m1/s1
InChIKeyCCBRJAOTVUVLNZ-QTDMDRALSA-N
XLogP1.01
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953120
N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11952599
(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732372
7-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 58681673
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 71732232
N-[7-[(2R,3R)-4-hydroxy-5-(hydroxymethyl)-3-methoxy-3-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 71088754
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 58732340
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[(E)-2-phenylethenyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
CID 171349884
(2R,3R,4R,5R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 87739575
(4R,5R)-5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732421

Frequently Asked Questions

What is the IUPAC name of N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide (CID 11953169) is N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide is C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(NC(C)=O)c12.
What is the InChIKey of N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
The InChIKey is CCBRJAOTVUVLNZ-QTDMDRALSA-N. The full InChI is InChI=1S/C16H19FN4O4/c1-4-9-5-21(15-16(3,17)12(24)10(6-22)25-15)14-11(9)13(18-7-19-14)20-8(2)23/h4-5,7,10,12,15,22,24H,1,6H2,2-3H3,(H,18,19,20,23)/t10-,12-,15-,16-/m1/s1.
What are the key properties of N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide?
N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide has a molecular weight of 350.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11953169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).