2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate

C30H34ClF2N5O3 — CID 91365616

About 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate

2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate (PubChem CID 91365616) has the molecular formula C30H34ClF2N5O3 and a molecular weight of 586.08 g/mol. Its IUPAC name is 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate
• PubChem CID: 91365616
• Molecular Formula: C30H34ClF2N5O3
• Molecular Weight: 586.08 g/mol
• Exact Mass: 585.23
• IUPAC Name: 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)C(C)(C)C)c4)c(Cl)c3)c21
• InChI: InChI=1S/C30H34ClF2N5O3/c1-28(2,3)30(32,33)19-8-7-9-21(16-19)41-24-11-10-20(17-22(24)31)36-26-25-23(34-18-35-26)12-13-38(25)14-15-40-27(39)37-29(4,5)6/h7-13,16-18H,14-15H2,1-6H3,(H,37,39)(H,34,35,36)
• InChIKey: OKKWZIRVCWDSBS-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.08
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate?

The IUPAC name of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate (CID 91365616) is 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate.

What is the SMILES notation for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate?

The canonical SMILES for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)C(C)(C)C)c4)c(Cl)c3)c21.

What is the InChIKey of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate?

The InChIKey is OKKWZIRVCWDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2N5O3/c1-28(2,3)30(32,33)19-8-7-9-21(16-19)41-24-11-10-20(17-22(24)31)36-26-25-23(34-18-35-26)12-13-38(25)14-15-40-27(39)37-29(4,5)6/h7-13,16-18H,14-15H2,1-6H3,(H,37,39)(H,34,35,36).

What are the key properties of 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate?

2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate has a molecular weight of 586.08 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-chloro-4-[3-(1,1-difluoro-2,2-dimethylpropyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 91365616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).