tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

C36H37N9O4S — CID 68998988

About tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 68998988) has the molecular formula C36H37N9O4S and a molecular weight of 691.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 68998988
• Molecular Formula: C36H37N9O4S
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.27
• IUPAC Name: tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: Cn1cc(-c2ccnc3c2cc(-c2cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(N)cc2)n1
• InChI: InChI=1S/C36H37N9O4S/c1-36(2,3)49-35(46)44-18-16-43(17-19-44)34-39-21-25(22-40-34)31-20-29-28(30-23-42(4)41-32(30)24-10-12-26(37)13-11-24)14-15-38-33(29)45(31)50(47,48)27-8-6-5-7-9-27/h5-15,20-23H,16-19,37H2,1-4H3
• InChIKey: IVYFPARNNNWALO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 154.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 68998988) is tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is Cn1cc(-c2ccnc3c2cc(-c2cnc(N4CCN(C(=O)OC(C)(C)C)CC4)nc2)n3S(=O)(=O)c2ccccc2)c(-c2ccc(N)cc2)n1.

What is the InChIKey of tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is IVYFPARNNNWALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N9O4S/c1-36(2,3)49-35(46)44-18-16-43(17-19-44)34-39-21-25(22-40-34)31-20-29-28(30-23-42(4)41-32(30)24-10-12-26(37)13-11-24)14-15-38-33(29)45(31)50(47,48)27-8-6-5-7-9-27/h5-15,20-23H,16-19,37H2,1-4H3.

What are the key properties of tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 691.82 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68998988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).