tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate

C27H33N7O5S — CID 176652542

About tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 176652542) has the molecular formula C27H33N7O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate
• PubChem CID: 176652542
• Molecular Formula: C27H33N7O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.23
• IUPAC Name: tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate
• SMILES: CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(S(C)=O)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1
• InChI: InChI=1S/C27H33N7O5S/c1-6-38-22-17-28-16-19(31-22)18-7-8-21(30-15-18)33-23(35)27(20-9-12-29-24(32-20)40(5)37)10-13-34(14-11-27)25(36)39-26(2,3)4/h7-9,12,15-17H,6,10-11,13-14H2,1-5H3,(H,30,33,35)
• InChIKey: RQDRWPTZQUIFPT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 149.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate (CID 176652542) is tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate is CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(S(C)=O)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1.

What is the InChIKey of tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate?

The InChIKey is RQDRWPTZQUIFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S/c1-6-38-22-17-28-16-19(31-22)18-7-8-21(30-15-18)33-23(35)27(20-9-12-29-24(32-20)40(5)37)10-13-34(14-11-27)25(36)39-26(2,3)4/h7-9,12,15-17H,6,10-11,13-14H2,1-5H3,(H,30,33,35).

What are the key properties of tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate?

tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]-4-(2-methylsulfinylpyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 176652542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).