N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide

C37H36N8O4S — CID 162484937

About N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide

N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide (PubChem CID 162484937) has the molecular formula C37H36N8O4S and a molecular weight of 688.81 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide
• PubChem CID: 162484937
• Molecular Formula: C37H36N8O4S
• Molecular Weight: 688.81 g/mol
• Exact Mass: 688.26
• IUPAC Name: N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide
• SMILES: Cn1ccc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cc1=O
• InChI: InChI=1S/C37H36N8O4S/c1-44-17-16-26(19-35(44)47)33-14-13-31(23-40-33)45(34(46)15-8-25-6-4-3-5-7-25)30-11-9-29(10-12-30)42-37-41-22-28(20-38)36(43-37)27-18-32(24-39-21-27)50(2,48)49/h3-7,13-14,16-19,21-24,29-30H,8-12,15H2,1-2H3,(H,41,42,43)
• InChIKey: CYITYKQMUUJTMH-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 163.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.81
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide?

The IUPAC name of N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide (CID 162484937) is N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide.

What is the SMILES notation for N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide?

The canonical SMILES for N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide is Cn1ccc(-c2ccc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(-c5cncc(S(C)(=O)=O)c5)n4)CC3)cn2)cc1=O.

What is the InChIKey of N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide?

The InChIKey is CYITYKQMUUJTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O4S/c1-44-17-16-26(19-35(44)47)33-14-13-31(23-40-33)45(34(46)15-8-25-6-4-3-5-7-25)30-11-9-29(10-12-30)42-37-41-22-28(20-38)36(43-37)27-18-32(24-39-21-27)50(2,48)49/h3-7,13-14,16-19,21-24,29-30H,8-12,15H2,1-2H3,(H,41,42,43).

What are the key properties of N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide?

N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide has a molecular weight of 688.81 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-cyano-4-(5-methylsulfonyl-3-pyridinyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[6-(1-methyl-2-oxo-4-pyridinyl)-3-pyridinyl]-3-phenylpropanamide is sourced from PubChem (CID 162484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).