(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

C74H74Cl6F12N20O10 — CID 161214568

About (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine

(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 161214568) has the molecular formula C74H74Cl6F12N20O10 and a molecular weight of 1844.23 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
• PubChem CID: 161214568
• Molecular Formula: C74H74Cl6F12N20O10
• Molecular Weight: 1844.23 g/mol
• Exact Mass: 1840.38
• IUPAC Name: (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
• SMILES: CCCOCn1cc(C(F)(F)F)c2c(Cl)ncnc21.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.FC(F)(F)c1cn(CC2CCOCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(CCN2CCCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(Cc2ccncc2)c2ncnc(Cl)c12
• InChI: InChI=1S/C13H8ClF3N4.C13H14ClF3N4.C13H13ClF3N3O.2C12H14ClN3O4.C11H11ClF3N3O/c14-11-10-9(13(15,16)17)6-21(12(10)20-7-19-11)5-8-1-3-18-4-2-8;14-11-10-9(13(15,16)17)7-21(12(10)19-8-18-11)6-5-20-3-1-2-4-20;14-11-10-9(13(15,16)17)6-20(12(10)19-7-18-11)5-8-1-3-21-4-2-8;2*1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12;1-2-3-19-6-18-4-7(11(13,14)15)8-9(12)16-5-17-10(8)18/h1-4,6-7H,5H2;7-8H,1-6H2;6-8H,1-5H2;2*2,4,6,8-9,12,17-19H,3H2,1H3;4-5H,2-3,6H2,1H3/t;;;6-,8-,9-,12+;6-,8-,9-,12-;/m...11./s1
• InChIKey: UWRKLMKYWNYPLD-CGVKYMCBSA-N
• XLogP: 13.77
• TPSA: 358.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1844.23
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The IUPAC name of (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine (CID 161214568) is (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is CCCOCn1cc(C(F)(F)F)c2c(Cl)ncnc21.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(Cl)c12.FC(F)(F)c1cn(CC2CCOCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(CCN2CCCC2)c2ncnc(Cl)c12.FC(F)(F)c1cn(Cc2ccncc2)c2ncnc(Cl)c12.

What is the InChIKey of (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

The InChIKey is UWRKLMKYWNYPLD-CGVKYMCBSA-N. The full InChI is InChI=1S/C13H8ClF3N4.C13H14ClF3N4.C13H13ClF3N3O.2C12H14ClN3O4.C11H11ClF3N3O/c14-11-10-9(13(15,16)17)6-21(12(10)20-7-19-11)5-8-1-3-18-4-2-8;14-11-10-9(13(15,16)17)7-21(12(10)19-8-18-11)6-5-20-3-1-2-4-20;14-11-10-9(13(15,16)17)6-20(12(10)19-7-18-11)5-8-1-3-21-4-2-8;2*1-5-2-16(11-7(5)10(13)14-4-15-11)12-9(19)8(18)6(3-17)20-12;1-2-3-19-6-18-4-7(11(13,14)15)8-9(12)16-5-17-10(8)18/h1-4,6-7H,5H2;7-8H,1-6H2;6-8H,1-5H2;2*2,4,6,8-9,12,17-19H,3H2,1H3;4-5H,2-3,6H2,1H3/t;;;6-,8-,9-,12+;6-,8-,9-,12-;/m...11./s1.

What are the key properties of (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine?

(2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 1844.23 g/mol, XLogP of 13.77, 15 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;4-chloro-7-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(propoxymethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine;4-chloro-7-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161214568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).