tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

C32H35F3N6O4 — CID 143966114

About tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 143966114) has the molecular formula C32H35F3N6O4 and a molecular weight of 624.66 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 143966114
• Molecular Formula: C32H35F3N6O4
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.27
• IUPAC Name: tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(Nc2ncnc3ccn(CCNC(=O)C4CCCN4C(=O)OC(C)(C)C)c23)ccc1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H35F3N6O4/c1-20-17-22(10-11-26(20)44-23-8-5-7-21(18-23)32(33,34)35)39-28-27-24(37-19-38-28)12-15-40(27)16-13-36-29(42)25-9-6-14-41(25)30(43)45-31(2,3)4/h5,7-8,10-12,15,17-19,25H,6,9,13-14,16H2,1-4H3,(H,36,42)(H,37,38,39)
• InChIKey: OMZVQLKUCZZMQG-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 143966114) is tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is Cc1cc(Nc2ncnc3ccn(CCNC(=O)C4CCCN4C(=O)OC(C)(C)C)c23)ccc1Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OMZVQLKUCZZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O4/c1-20-17-22(10-11-26(20)44-23-8-5-7-21(18-23)32(33,34)35)39-28-27-24(37-19-38-28)12-15-40(27)16-13-36-29(42)25-9-6-14-41(25)30(43)45-31(2,3)4/h5,7-8,10-12,15,17-19,25H,6,9,13-14,16H2,1-4H3,(H,36,42)(H,37,38,39).

What are the key properties of tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 624.66 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143966114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).