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

C31H33F3N8O4S — CID 139534926

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

N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (PubChem CID 139534926) has the molecular formula C31H33F3N8O4S and a molecular weight of 670.72 g/mol. Its IUPAC name is N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

Molecular Properties

• Compound Name: N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• PubChem CID: 139534926
• Molecular Formula: C31H33F3N8O4S
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.23
• IUPAC Name: N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
• SMILES: CCCC(=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/C31H33F3N8O4S/c1-4-5-27(43)42(26-11-6-19(14-36-26)21-15-38-30(46-2)39-16-21)23-9-7-22(8-10-23)40-29-37-18-25(31(32,33)34)28(41-29)20-12-24(17-35-13-20)47(3,44)45/h6,11-18,22-23H,4-5,7-10H2,1-3H3,(H,37,40,41)
• InChIKey: ZVGTUKVTDWAQPA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 153.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide (CID 139534926) is N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide.

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

The canonical SMILES for N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is CCCC(=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 N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide?

The InChIKey is ZVGTUKVTDWAQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O4S/c1-4-5-27(43)42(26-11-6-19(14-36-26)21-15-38-30(46-2)39-16-21)23-9-7-22(8-10-23)40-29-37-18-25(31(32,33)34)28(41-29)20-12-24(17-35-13-20)47(3,44)45/h6,11-18,22-23H,4-5,7-10H2,1-3H3,(H,37,40,41).

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

N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide has a molecular weight of 670.72 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide is sourced from PubChem (CID 139534926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).