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

C22H19ClF2N4O2 — CID 16738528

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

2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 16738528) has the molecular formula C22H19ClF2N4O2 and a molecular weight of 444.87 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
• PubChem CID: 16738528
• Molecular Formula: C22H19ClF2N4O2
• Molecular Weight: 444.87 g/mol
• Exact Mass: 444.12
• IUPAC Name: 2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
• SMILES: CC(F)(F)c1cccc(Oc2ccc(Nc3ncnc4ccn(CCO)c34)cc2Cl)c1
• InChI: InChI=1S/C22H19ClF2N4O2/c1-22(24,25)14-3-2-4-16(11-14)31-19-6-5-15(12-17(19)23)28-21-20-18(26-13-27-21)7-8-29(20)9-10-30/h2-8,11-13,30H,9-10H2,1H3,(H,26,27,28)
• InChIKey: RPKYWKYUYHSKES-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 72.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.87
LogP ≤ 5	5.72
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-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?

The IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 16738528) is 2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

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

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

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

The InChIKey is RPKYWKYUYHSKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O2/c1-22(24,25)14-3-2-4-16(11-14)31-19-6-5-15(12-17(19)23)28-21-20-18(26-13-27-21)7-8-29(20)9-10-30/h2-8,11-13,30H,9-10H2,1H3,(H,26,27,28).

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

2-[4-[3-chloro-4-[3-(1,1-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 444.87 g/mol, XLogP of 5.72, 7 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-difluoroethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 16738528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).