tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C32H43N7O3 — CID 142700980

About tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 142700980) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 142700980
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CCCNc1ccc2oc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3NC(C)(C)C)nc2c1
• InChI: InChI=1S/C32H43N7O3/c1-8-13-33-23-9-10-27-26(17-23)36-29(41-27)25-16-21(18-34-28(25)37-31(2,3)4)22-19-35-39(20-22)24-11-14-38(15-12-24)30(40)42-32(5,6)7/h9-10,16-20,24,33H,8,11-15H2,1-7H3,(H,34,37)
• InChIKey: KGGARXMSIFPHSS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 110.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 142700980) is tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CCCNc1ccc2oc(-c3cc(-c4cnn(C5CCN(C(=O)OC(C)(C)C)CC5)c4)cnc3NC(C)(C)C)nc2c1.

What is the InChIKey of tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is KGGARXMSIFPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3/c1-8-13-33-23-9-10-27-26(17-23)36-29(41-27)25-16-21(18-34-28(25)37-31(2,3)4)22-19-35-39(20-22)24-11-14-38(15-12-24)30(40)42-32(5,6)7/h9-10,16-20,24,33H,8,11-15H2,1-7H3,(H,34,37).

What are the key properties of tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 573.74 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-(tert-butylamino)-5-[5-(propylamino)-1,3-benzoxazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142700980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).