tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H33N9O4 — CID 67355279

About tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67355279) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 67355279
• Molecular Formula: C30H33N9O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ncc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1-c1ccccc1
• InChI: InChI=1S/C30H33N9O4/c1-30(2,3)43-29(42)38-17-21-12-22(38)16-37(21)25(40)19-14-31-27(32-15-19)35-28-33-13-18-11-23(26(41)36(4)5)39(24(18)34-28)20-9-7-6-8-10-20/h6-11,13-15,21-22H,12,16-17H2,1-5H3,(H,31,32,33,34,35)
• InChIKey: UPTFUODPOXHWCY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 138.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67355279) is tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ncc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1-c1ccccc1.

What is the InChIKey of tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UPTFUODPOXHWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-30(2,3)43-29(42)38-17-21-12-22(38)16-37(21)25(40)19-14-31-27(32-15-19)35-28-33-13-18-11-23(26(41)36(4)5)39(24(18)34-28)20-9-7-6-8-10-20/h6-11,13-15,21-22H,12,16-17H2,1-5H3,(H,31,32,33,34,35).

What are the key properties of tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 583.65 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrimidine-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67355279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).