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

C30H33N9O2 — CID 68998560

About tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-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]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 68998560) has the molecular formula C30H33N9O2 and a molecular weight of 551.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-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]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 68998560
• Molecular Formula: C30H33N9O2
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: Cn1cc(-c2ccnc3[nH]c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc23)c(-c2ccc(N)cc2)n1
• InChI: InChI=1S/C30H33N9O2/c1-30(2,3)41-29(40)39-13-11-38(12-14-39)28-33-16-20(17-34-28)25-15-23-22(9-10-32-27(23)35-25)24-18-37(4)36-26(24)19-5-7-21(31)8-6-19/h5-10,15-18H,11-14,31H2,1-4H3,(H,32,35)
• InChIKey: YBSVOZNRQXCBOJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-1H-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]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 68998560) is tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-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]-1H-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]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is Cn1cc(-c2ccnc3[nH]c(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cc23)c(-c2ccc(N)cc2)n1.

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

The InChIKey is YBSVOZNRQXCBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O2/c1-30(2,3)41-29(40)39-13-11-38(12-14-39)28-33-16-20(17-34-28)25-15-23-22(9-10-32-27(23)35-25)24-18-37(4)36-26(24)19-5-7-21(31)8-6-19/h5-10,15-18H,11-14,31H2,1-4H3,(H,32,35).

What are the key properties of tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-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]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 551.66 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[4-[3-(4-aminophenyl)-1-methylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 68998560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).