2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

C₃₁H₃₃F₃N₈O₆S — CID 156631482

About 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate

2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 156631482) has the molecular formula C₃₁H₃₃F₃N₈O₆S and a molecular weight of 702.72 g/mol. Its IUPAC name is 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 156631482
• Molecular Formula: C₃₁H₃₃F₃N₈O₆S
• Molecular Weight: 702.72 g/mol
• Exact Mass: 702.22
• IUPAC Name: 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: COCCOC(=O)N(c1ccc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(C)(=O)=O)c3)n2)CC1
• InChI: InChI=1S/C31H33F3N8O6S/c1-46-10-11-48-30(43)42(26-9-4-19(14-36-26)21-15-38-29(47-2)39-16-21)23-7-5-22(6-8-23)40-28-37-18-25(31(32,33)34)27(41-28)20-12-24(17-35-13-20)49(3,44)45/h4,9,12-18,22-23H,5-8,10-11H2,1-3H3,(H,37,40,41)
• InChIKey: BHIQOFUHPXGASY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 171.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.72
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 156631482) is 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is COCCOC(=O)N(c1ccc(-c2cnc(OC)nc2)cn1)C1CCC(Nc2ncc(C(F)(F)F)c(-c3cncc(S(C)(=O)=O)c3)n2)CC1.

What is the InChIKey of 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is BHIQOFUHPXGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O6S/c1-46-10-11-48-30(43)42(26-9-4-19(14-36-26)21-15-38-29(47-2)39-16-21)23-7-5-22(6-8-23)40-28-37-18-25(31(32,33)34)27(41-28)20-12-24(17-35-13-20)49(3,44)45/h4,9,12-18,22-23H,5-8,10-11H2,1-3H3,(H,37,40,41).

What are the key properties of 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate?

2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 702.72 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 156631482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156631482 — identifiers, structure, computed properties (public domain)

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