tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate

C33H31F4N5O5 — CID 175537002

About tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate

tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate (PubChem CID 175537002) has the molecular formula C33H31F4N5O5 and a molecular weight of 653.63 g/mol. Its IUPAC name is tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate
• PubChem CID: 175537002
• Molecular Formula: C33H31F4N5O5
• Molecular Weight: 653.63 g/mol
• Exact Mass: 653.23
• IUPAC Name: tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate
• SMILES: COc1cc(NC(=O)OC(C)(C)C)cnc1-c1c(C)c2ncnc(OC(F)C(F)F)c2n1-c1ccc(OCc2ccccc2)c(F)c1
• InChI: InChI=1S/C33H31F4N5O5/c1-18-25-28(31(40-17-39-25)46-30(37)29(35)36)42(21-11-12-23(22(34)14-21)45-16-19-9-7-6-8-10-19)27(18)26-24(44-5)13-20(15-38-26)41-32(43)47-33(2,3)4/h6-15,17,29-30H,16H2,1-5H3,(H,41,43)
• InChIKey: VXLNPLGMNNYRHB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate (CID 175537002) is tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate is COc1cc(NC(=O)OC(C)(C)C)cnc1-c1c(C)c2ncnc(OC(F)C(F)F)c2n1-c1ccc(OCc2ccccc2)c(F)c1.

What is the InChIKey of tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate?

The InChIKey is VXLNPLGMNNYRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O5/c1-18-25-28(31(40-17-39-25)46-30(37)29(35)36)42(21-11-12-23(22(34)14-21)45-16-19-9-7-6-8-10-19)27(18)26-24(44-5)13-20(15-38-26)41-32(43)47-33(2,3)4/h6-15,17,29-30H,16H2,1-5H3,(H,41,43).

What are the key properties of tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate?

tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate has a molecular weight of 653.63 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[5-(3-fluoro-4-phenylmethoxyphenyl)-7-methyl-4-(1,2,2-trifluoroethoxy)pyrrolo[3,2-d]pyrimidin-6-yl]-5-methoxy-3-pyridinyl]carbamate is sourced from PubChem (CID 175537002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).