tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C33H32N6O5 — CID 118452002

About tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 118452002) has the molecular formula C33H32N6O5 and a molecular weight of 592.66 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 118452002
• Molecular Formula: C33H32N6O5
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.24
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(OCC(=O)Nc3ccccc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C33H32N6O5/c1-33(2,3)44-32(42)39-16-15-26-25(30(39)41)18-27(38(26)4)29-22(19-35-31(34)37-29)14-13-21-9-8-12-24(17-21)43-20-28(40)36-23-10-6-5-7-11-23/h5-12,17-19H,15-16,20H2,1-4H3,(H,36,40)(H2,34,35,37)
• InChIKey: OACITLIDZWQBQT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 141.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 118452002) is tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(N)ncc2C#Cc2cccc(OCC(=O)Nc3ccccc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is OACITLIDZWQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O5/c1-33(2,3)44-32(42)39-16-15-26-25(30(39)41)18-27(38(26)4)29-22(19-35-31(34)37-29)14-13-21-9-8-12-24(17-21)43-20-28(40)36-23-10-6-5-7-11-23/h5-12,17-19H,15-16,20H2,1-4H3,(H,36,40)(H2,34,35,37).

What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 592.66 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-(2-anilino-2-oxoethoxy)phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 118452002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).