(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

C21H21FN4O3 — CID 171358446

IUPAC(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
SMILESCc1ccnc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c3ncnc(C)c23)c1
InChIInChI=1S/C21H21FN4O3/c1-12-6-7-23-15(8-12)5-4-14-9-26(19-17(14)13(2)24-11-25-19)20-21(3,22)18(28)16(10-27)29-20/h6-9,11,16,18,20,27-28H,10H2,1-3H3/t16-,18-,20-,21-/m1/s1
InChIKeyYFXRVUMKKRUOQZ-KRZXBLKESA-N
MW396.42 g/mol
LogP1.82
Rot. Bonds2

About (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol

(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (PubChem CID 171358446) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
PubChem CID171358446
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol
SMILESCc1ccnc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c3ncnc(C)c23)c1
InChIInChI=1S/C21H21FN4O3/c1-12-6-7-23-15(8-12)5-4-14-9-26(19-17(14)13(2)24-11-25-19)20-21(3,22)18(28)16(10-27)29-20/h6-9,11,16,18,20,27-28H,10H2,1-3H3/t16-,18-,20-,21-/m1/s1
InChIKeyYFXRVUMKKRUOQZ-KRZXBLKESA-N
XLogP1.82
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol (CID 171358446) is (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is Cc1ccnc(C#Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c3ncnc(C)c23)c1.
What is the InChIKey of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
The InChIKey is YFXRVUMKKRUOQZ-KRZXBLKESA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12-6-7-23-15(8-12)5-4-14-9-26(19-17(14)13(2)24-11-25-19)20-21(3,22)18(28)16(10-27)29-20/h6-9,11,16,18,20,27-28H,10H2,1-3H3/t16-,18-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol?
(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol has a molecular weight of 396.42 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-[4-methyl-5-[2-(4-methyl-2-pyridinyl)ethynyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-3-ol is sourced from PubChem (CID 171358446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).