2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol

C39H39Cl3FN17O3S — CID 160835865

About 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol

2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol (PubChem CID 160835865) has the molecular formula C39H39Cl3FN17O3S and a molecular weight of 951.28 g/mol. Its IUPAC name is 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
• PubChem CID: 160835865
• Molecular Formula: C39H39Cl3FN17O3S
• Molecular Weight: 951.28 g/mol
• Exact Mass: 949.22
• IUPAC Name: 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol
• SMILES: Cc1cn(CCO)c2nc(Cl)nc(NCc3ccncn3)c12.OCCn1cc(F)c2c(NCc3nccs3)nc(Cl)nc21.OCCn1ccc2c(NCc3ccncn3)nc(Cl)nc21
• InChI: InChI=1S/C14H15ClN6O.C13H13ClN6O.C12H11ClFN5OS/c1-9-7-21(4-5-22)13-11(9)12(19-14(15)20-13)17-6-10-2-3-16-8-18-10;14-13-18-11(16-7-9-1-3-15-8-17-9)10-2-4-20(5-6-21)12(10)19-13;13-12-17-10(16-5-8-15-1-4-21-8)9-7(14)6-19(2-3-20)11(9)18-12/h2-3,7-8,22H,4-6H2,1H3,(H,17,19,20);1-4,8,21H,5-7H2,(H,16,18,19);1,4,6,20H,2-3,5H2,(H,16,17,18)
• InChIKey: SHKBYXNRTKDDEU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 253.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.28
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol?

The IUPAC name of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol (CID 160835865) is 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol.

What is the SMILES notation for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol?

The canonical SMILES for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol is Cc1cn(CCO)c2nc(Cl)nc(NCc3ccncn3)c12.OCCn1cc(F)c2c(NCc3nccs3)nc(Cl)nc21.OCCn1ccc2c(NCc3ccncn3)nc(Cl)nc21.

What is the InChIKey of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol?

The InChIKey is SHKBYXNRTKDDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O.C13H13ClN6O.C12H11ClFN5OS/c1-9-7-21(4-5-22)13-11(9)12(19-14(15)20-13)17-6-10-2-3-16-8-18-10;14-13-18-11(16-7-9-1-3-15-8-17-9)10-2-4-20(5-6-21)12(10)19-13;13-12-17-10(16-5-8-15-1-4-21-8)9-7(14)6-19(2-3-20)11(9)18-12/h2-3,7-8,22H,4-6H2,1H3,(H,17,19,20);1-4,8,21H,5-7H2,(H,16,18,19);1,4,6,20H,2-3,5H2,(H,16,17,18).

What are the key properties of 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol?

2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol has a molecular weight of 951.28 g/mol, XLogP of 5.55, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-5-methyl-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol;2-[2-chloro-4-(pyrimidin-4-ylmethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]ethanol is sourced from PubChem (CID 160835865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).