tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H31FN4O5S — CID 90418332

About tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90418332) has the molecular formula C30H31FN4O5S and a molecular weight of 578.67 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 90418332
• Molecular Formula: C30H31FN4O5S
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.20
• IUPAC Name: tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOc1ccc(F)cc1-c1ncnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H31FN4O5S/c1-5-39-26-12-11-21(31)17-23(26)27-24-18-25(20-13-15-34(16-14-20)29(36)40-30(2,3)4)35(28(24)33-19-32-27)41(37,38)22-9-7-6-8-10-22/h6-13,17-19H,5,14-16H2,1-4H3
• InChIKey: PNJDNXKCRBWJEO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90418332) is tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOc1ccc(F)cc1-c1ncnc2c1cc(C1=CCN(C(=O)OC(C)(C)C)CC1)n2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is PNJDNXKCRBWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O5S/c1-5-39-26-12-11-21(31)17-23(26)27-24-18-25(20-13-15-34(16-14-20)29(36)40-30(2,3)4)35(28(24)33-19-32-27)41(37,38)22-9-7-6-8-10-22/h6-13,17-19H,5,14-16H2,1-4H3.

What are the key properties of tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 578.67 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(benzenesulfonyl)-4-(2-ethoxy-5-fluorophenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90418332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).