tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C28H34FN5O5 — CID 66866983

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66866983) has the molecular formula C28H34FN5O5 and a molecular weight of 539.61 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 66866983
• Molecular Formula: C28H34FN5O5
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.25
• IUPAC Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F
• InChI: InChI=1S/C28H34FN5O5/c1-28(2,3)39-27(36)34-9-7-17(8-10-34)33-26(35)19-13-30-25-23(31-15-32-24(19)25)18-11-20(29)22(37-4)12-21(18)38-14-16-5-6-16/h11-13,15-17,30H,5-10,14H2,1-4H3,(H,33,35)
• InChIKey: GHPNGYPQGPUNNX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 66866983) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is COc1cc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)cc1F.

What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is GHPNGYPQGPUNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O5/c1-28(2,3)39-27(36)34-9-7-17(8-10-34)33-26(35)19-13-30-25-23(31-15-32-24(19)25)18-11-20(29)22(37-4)12-21(18)38-14-16-5-6-16/h11-13,15-17,30H,5-10,14H2,1-4H3,(H,33,35).

What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 539.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66866983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).