2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C26H27ClF2N4O2 — CID 59453230

About 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 59453230) has the molecular formula C26H27ClF2N4O2 and a molecular weight of 500.98 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
• PubChem CID: 59453230
• Molecular Formula: C26H27ClF2N4O2
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
• SMILES: CC(C)(C)CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
• InChI: InChI=1S/C26H27ClF2N4O2/c1-25(2,3)15-26(28,29)17-5-4-6-19(13-17)35-22-8-7-18(14-20(22)27)32-24-23-21(30-16-31-24)9-10-33(23)11-12-34/h4-10,13-14,16,34H,11-12,15H2,1-3H3,(H,30,31,32)
• InChIKey: XVLZXEZJWDGFDF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?

The IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 59453230) is 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

What is the SMILES notation for 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?

The canonical SMILES for 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is CC(C)(C)CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1.

What is the InChIKey of 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?

The InChIKey is XVLZXEZJWDGFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O2/c1-25(2,3)15-26(28,29)17-5-4-6-19(13-17)35-22-8-7-18(14-20(22)27)32-24-23-21(30-16-31-24)9-10-33(23)11-12-34/h4-10,13-14,16,34H,11-12,15H2,1-3H3,(H,30,31,32).

What are the key properties of 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?

2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 500.98 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-[3-(1,1-difluoro-3,3-dimethylbutyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 59453230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).