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

C29H36N8O6S — CID 155375695

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

tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 155375695) has the molecular formula C29H36N8O6S and a molecular weight of 624.72 g/mol. Its IUPAC name is tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 155375695
• Molecular Formula: C29H36N8O6S
• Molecular Weight: 624.72 g/mol
• Exact Mass: 624.25
• IUPAC Name: tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(NS(=O)(=O)C5CC5)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1
• InChI: InChI=1S/C29H36N8O6S/c1-5-42-24-18-30-17-21(33-24)19-6-9-22(32-16-19)35-26(38)29(11-14-37(15-12-29)27(39)43-28(2,3)4)25-31-13-10-23(34-25)36-44(40,41)20-7-8-20/h6,9-10,13,16-18,20H,5,7-8,11-12,14-15H2,1-4H3,(H,31,34,36)(H,32,35,38)
• InChIKey: MDBPRNVSTJUIFX-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 178.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.72
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 155375695) is tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CCOc1cncc(-c2ccc(NC(=O)C3(c4nccc(NS(=O)(=O)C5CC5)n4)CCN(C(=O)OC(C)(C)C)CC3)nc2)n1.

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

The InChIKey is MDBPRNVSTJUIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O6S/c1-5-42-24-18-30-17-21(33-24)19-6-9-22(32-16-19)35-26(38)29(11-14-37(15-12-29)27(39)43-28(2,3)4)25-31-13-10-23(34-25)36-44(40,41)20-7-8-20/h6,9-10,13,16-18,20H,5,7-8,11-12,14-15H2,1-4H3,(H,31,34,36)(H,32,35,38).

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

tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 624.72 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(cyclopropylsulfonylamino)pyrimidin-2-yl]-4-[[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 155375695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).