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

C33H29BrF4N4O4 — CID 170782455

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

tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 170782455) has the molecular formula C33H29BrF4N4O4 and a molecular weight of 701.51 g/mol. Its IUPAC name is tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• PubChem CID: 170782455
• Molecular Formula: C33H29BrF4N4O4
• Molecular Weight: 701.51 g/mol
• Exact Mass: 700.13
• IUPAC Name: tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate
• SMILES: Cc1cc(OCc2ccccc2)c(F)cc1-n1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)c(Br)c2ncnc(OCC(F)(F)F)c21
• InChI: InChI=1S/C33H29BrF4N4O4/c1-19-14-25(44-16-20-8-6-5-7-9-20)23(35)15-24(19)42-28(21-10-12-22(13-11-21)41-31(43)46-32(2,3)4)26(34)27-29(42)30(40-18-39-27)45-17-33(36,37)38/h5-15,18H,16-17H2,1-4H3,(H,41,43)
• InChIKey: IKGAMFOBGCXFSU-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.51
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate (CID 170782455) is tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-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-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is Cc1cc(OCc2ccccc2)c(F)cc1-n1c(-c2ccc(NC(=O)OC(C)(C)C)cc2)c(Br)c2ncnc(OCC(F)(F)F)c21.

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

The InChIKey is IKGAMFOBGCXFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrF4N4O4/c1-19-14-25(44-16-20-8-6-5-7-9-20)23(35)15-24(19)42-28(21-10-12-22(13-11-21)41-31(43)46-32(2,3)4)26(34)27-29(42)30(40-18-39-27)45-17-33(36,37)38/h5-15,18H,16-17H2,1-4H3,(H,41,43).

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

tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 701.51 g/mol, XLogP of 9.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[7-bromo-5-(5-fluoro-2-methyl-4-phenylmethoxyphenyl)-4-(2,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 170782455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).