tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate

C28H36N8O3 — CID 155599182

About tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate

tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate (PubChem CID 155599182) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate
• PubChem CID: 155599182
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate
• SMILES: CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc3)nc3[nH]ccc23)cn1
• InChI: InChI=1S/C28H36N8O3/c1-5-16-36-18-20(17-32-36)23-22-12-15-29-24(22)35-26(34-23)33-21-10-8-19(9-11-21)25(37)30-13-6-7-14-31-27(38)39-28(2,3)4/h8-12,15,17-18H,5-7,13-14,16H2,1-4H3,(H,30,37)(H,31,38)(H2,29,33,34,35)
• InChIKey: PQPHTPXYXNVFFU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 138.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate (CID 155599182) is tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate is CCCn1cc(-c2nc(Nc3ccc(C(=O)NCCCCNC(=O)OC(C)(C)C)cc3)nc3[nH]ccc23)cn1.

What is the InChIKey of tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate?

The InChIKey is PQPHTPXYXNVFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-5-16-36-18-20(17-32-36)23-22-12-15-29-24(22)35-26(34-23)33-21-10-8-19(9-11-21)25(37)30-13-6-7-14-31-27(38)39-28(2,3)4/h8-12,15,17-18H,5-7,13-14,16H2,1-4H3,(H,30,37)(H,31,38)(H2,29,33,34,35).

What are the key properties of tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate?

tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate has a molecular weight of 532.65 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[[4-(1-propylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoyl]amino]butyl]carbamate is sourced from PubChem (CID 155599182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).