tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

C32H27F4N5O5 — CID 170782394

About tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 170782394) has the molecular formula C32H27F4N5O5 and a molecular weight of 637.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 170782394
• Molecular Formula: C32H27F4N5O5
• Molecular Weight: 637.59 g/mol
• Exact Mass: 637.19
• IUPAC Name: tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: Cc1cccc(Oc2ccc(-n3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C=O)c4ncnc(OCC(F)(F)F)c43)cc2F)n1
• InChI: InChI=1S/C32H27F4N5O5/c1-18-6-5-7-25(39-18)45-24-13-12-21(14-23(24)33)41-27(19-8-10-20(11-9-19)40-30(43)46-31(2,3)4)22(15-42)26-28(41)29(38-17-37-26)44-16-32(34,35)36/h5-15,17H,16H2,1-4H3,(H,40,43)
• InChIKey: UXPOGWSDRVVMSX-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 117.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.59
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (CID 170782394) is tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is Cc1cccc(Oc2ccc(-n3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(C=O)c4ncnc(OCC(F)(F)F)c43)cc2F)n1.

What is the InChIKey of tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is UXPOGWSDRVVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5O5/c1-18-6-5-7-25(39-18)45-24-13-12-21(14-23(24)33)41-27(19-8-10-20(11-9-19)40-30(43)46-31(2,3)4)22(15-42)26-28(41)29(38-17-37-26)44-16-32(34,35)36/h5-15,17H,16H2,1-4H3,(H,40,43).

What are the key properties of tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 637.59 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-formyl-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 170782394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).