tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

C33H41N9O3 — CID 178082152

About tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 178082152) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 178082152
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-n4ccc5cc(C#N)ccc54)nc3NCCNC(=O)C(C)(C)C)cn2)CC1
• InChI: InChI=1S/C33H41N9O3/c1-32(2,3)29(43)36-13-12-35-28-26(20-37-30(39-28)41-16-9-23-17-22(18-34)7-8-27(23)41)24-19-38-42(21-24)25-10-14-40(15-11-25)31(44)45-33(4,5)6/h7-9,16-17,19-21,25H,10-15H2,1-6H3,(H,36,43)(H,35,37,39)
• InChIKey: GRZOYWLGVPBUNM-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 142.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 178082152) is tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(-n4ccc5cc(C#N)ccc54)nc3NCCNC(=O)C(C)(C)C)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is GRZOYWLGVPBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-32(2,3)29(43)36-13-12-35-28-26(20-37-30(39-28)41-16-9-23-17-22(18-34)7-8-27(23)41)24-19-38-42(21-24)25-10-14-40(15-11-25)31(44)45-33(4,5)6/h7-9,16-17,19-21,25H,10-15H2,1-6H3,(H,36,43)(H,35,37,39).

What are the key properties of tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-(5-cyanoindol-1-yl)-4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyrimidin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178082152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).