[(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate

C26H25ClF2N4O3 — CID 24991775

About [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate

[(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate (PubChem CID 24991775) has the molecular formula C26H25ClF2N4O3 and a molecular weight of 514.96 g/mol. Its IUPAC name is [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate
• PubChem CID: 24991775
• Molecular Formula: C26H25ClF2N4O3
• Molecular Weight: 514.96 g/mol
• Exact Mass: 514.16
• IUPAC Name: [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate
• SMILES: CC(=O)OC(c1ccccc1Cl)c1cc2cnc(NC(C)C(C)(C)O)nc2n1-c1c(F)cccc1F
• InChI: InChI=1S/C26H25ClF2N4O3/c1-14(26(3,4)35)31-25-30-13-16-12-21(23(36-15(2)34)17-8-5-6-9-18(17)27)33(24(16)32-25)22-19(28)10-7-11-20(22)29/h5-14,23,35H,1-4H3,(H,30,31,32)
• InChIKey: UTGMHPYOVFHJES-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate?

The IUPAC name of [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate (CID 24991775) is [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate.

What is the SMILES notation for [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate?

The canonical SMILES for [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate is CC(=O)OC(c1ccccc1Cl)c1cc2cnc(NC(C)C(C)(C)O)nc2n1-c1c(F)cccc1F.

What is the InChIKey of [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate?

The InChIKey is UTGMHPYOVFHJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O3/c1-14(26(3,4)35)31-25-30-13-16-12-21(23(36-15(2)34)17-8-5-6-9-18(17)27)33(24(16)32-25)22-19(28)10-7-11-20(22)29/h5-14,23,35H,1-4H3,(H,30,31,32).

What are the key properties of [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate?

[(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate has a molecular weight of 514.96 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-[7-(2,6-difluorophenyl)-2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrrolo[2,3-d]pyrimidin-6-yl]methyl] acetate is sourced from PubChem (CID 24991775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).