tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C30H38FN5O5 — CID 67957917

About tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67957917) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-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]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 67957917
• Molecular Formula: C30H38FN5O5
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• SMILES: COc1cc(OCC2CC2)c(-c2nc(C)nc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c(C)[nH]c23)cc1F
• InChI: InChI=1S/C30H38FN5O5/c1-16-24(28(37)35-19-9-11-36(12-10-19)29(38)41-30(3,4)5)26-27(32-16)25(33-17(2)34-26)20-13-21(31)23(39-6)14-22(20)40-15-18-7-8-18/h13-14,18-19,32H,7-12,15H2,1-6H3,(H,35,37)
• InChIKey: OEANRDTYRQAPHA-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	5.31
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]-2,6-dimethyl-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]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 67957917) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-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]-2,6-dimethyl-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]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is COc1cc(OCC2CC2)c(-c2nc(C)nc3c(C(=O)NC4CCN(C(=O)OC(C)(C)C)CC4)c(C)[nH]c23)cc1F.

What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is OEANRDTYRQAPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-16-24(28(37)35-19-9-11-36(12-10-19)29(38)41-30(3,4)5)26-27(32-16)25(33-17(2)34-26)20-13-21(31)23(39-6)14-22(20)40-15-18-7-8-18/h13-14,18-19,32H,7-12,15H2,1-6H3,(H,35,37).

What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-fluoro-4-methoxyphenyl]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 567.66 g/mol, XLogP of 5.31, 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]-2,6-dimethyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67957917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).