tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate

C30H37N5O5S — CID 160520842

About tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 160520842) has the molecular formula C30H37N5O5S and a molecular weight of 579.72 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 160520842
• Molecular Formula: C30H37N5O5S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.25
• IUPAC Name: tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
• InChI: InChI=1S/C30H37N5O5S/c1-29(2,3)39-27(37)33-23-10-9-20(25-8-7-15-41-25)16-21(23)17-24(36)26-31-18-22(19-32-26)34-11-13-35(14-12-34)28(38)40-30(4,5)6/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,33,37)
• InChIKey: YQCIMXIYDYXFNE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 160520842) is tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1ncc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.

What is the InChIKey of tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is YQCIMXIYDYXFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5S/c1-29(2,3)39-27(37)33-23-10-9-20(25-8-7-15-41-25)16-21(23)17-24(36)26-31-18-22(19-32-26)34-11-13-35(14-12-34)28(38)40-30(4,5)6/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,33,37).

What are the key properties of tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 160520842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).