tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate

C28H29ClF3N5O3 — CID 90991657

About tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate (PubChem CID 90991657) has the molecular formula C28H29ClF3N5O3 and a molecular weight of 576.02 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate
• PubChem CID: 90991657
• Molecular Formula: C28H29ClF3N5O3
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.19
• IUPAC Name: tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate
• SMILES: CCN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H29ClF3N5O3/c1-5-36(26(38)40-27(2,3)4)13-14-37-12-11-22-24(37)25(34-17-33-22)35-19-9-10-23(21(29)16-19)39-20-8-6-7-18(15-20)28(30,31)32/h6-12,15-17H,5,13-14H2,1-4H3,(H,33,34,35)
• InChIKey: KTQVCWRDKIXPNX-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate?

The IUPAC name of tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate (CID 90991657) is tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate is CCN(CCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate?

The InChIKey is KTQVCWRDKIXPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N5O3/c1-5-36(26(38)40-27(2,3)4)13-14-37-12-11-22-24(37)25(34-17-33-22)35-19-9-10-23(21(29)16-19)39-20-8-6-7-18(15-20)28(30,31)32/h6-12,15-17H,5,13-14H2,1-4H3,(H,33,34,35).

What are the key properties of tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate?

tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate has a molecular weight of 576.02 g/mol, XLogP of 7.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 90991657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).