Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

C₃₂H₃₁F₄N₆O₅P — CID 170782651

About Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate

Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 170782651) has the molecular formula C₃₂H₃₁F₄N₆O₅P and a molecular weight of 686.60 g/mol. Its IUPAC name is tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 170782651
• Molecular Formula: C₃₂H₃₁F₄N₆O₅P
• Molecular Weight: 686.60 g/mol
• Exact Mass: 686.20
• IUPAC Name: tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: Cc1ccnc(Oc2ccc(-n3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(P(C)(C)=O)c4ncnc(OCC(F)(F)F)c43)cc2F)n1
• InChI: InChI=1S/C32H31F4N6O5P/c1-18-13-14-37-29(40-18)46-23-12-11-21(15-22(23)33)42-25(19-7-9-20(10-8-19)41-30(43)47-31(2,3)4)27(48(5,6)44)24-26(42)28(39-17-38-24)45-16-32(34,35)36/h7-15,17H,16H2,1-6H3,(H,41,43)
• InChIKey: FIJNCFHPDDDQEV-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 130.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.60
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The IUPAC name of Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (CID 170782651) is tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is Cc1ccnc(Oc2ccc(-n3c(-c4ccc(NC(=O)OC(C)(C)C)cc4)c(P(C)(C)=O)c4ncnc(OCC(F)(F)F)c43)cc2F)n1.

What is the InChIKey of Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The InChIKey is FIJNCFHPDDDQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N6O5P/c1-18-13-14-37-29(40-18)46-23-12-11-21(15-22(23)33)42-25(19-7-9-20(10-8-19)41-30(43)47-31(2,3)4)27(48(5,6)44)24-26(42)28(39-17-38-24)45-16-32(34,35)36/h7-15,17H,16H2,1-6H3,(H,41,43).

What are the key properties of Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 686.60 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[7-dimethylphosphoryl-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 170782651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170782651 — identifiers, structure, computed properties (public domain)

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