1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid

C27H27N5O6 — CID 58973790

About 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid

1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58973790) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 58973790
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)N5CCCC5C(=O)O)c4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C27H27N5O6/c1-36-21-13-18(14-22(37-2)23(21)38-3)29-27-28-15-17-9-11-31(24(17)30-27)19-7-4-6-16(12-19)25(33)32-10-5-8-20(32)26(34)35/h4,6-7,9,11-15,20H,5,8,10H2,1-3H3,(H,34,35)(H,28,29,30)
• InChIKey: JMZKKNATNLRDMD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid (CID 58973790) is 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid is COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)N5CCCC5C(=O)O)c4)c3n2)cc(OC)c1OC.

What is the InChIKey of 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is JMZKKNATNLRDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-36-21-13-18(14-22(37-2)23(21)38-3)29-27-28-15-17-9-11-31(24(17)30-27)19-7-4-6-16(12-19)25(33)32-10-5-8-20(32)26(34)35/h4,6-7,9,11-15,20H,5,8,10H2,1-3H3,(H,34,35)(H,28,29,30).

What are the key properties of 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid?

1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 517.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58973790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).