N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide

C27H31ClN6O4S — CID 118722232

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 118722232) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide
• PubChem CID: 118722232
• Molecular Formula: C27H31ClN6O4S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.18
• IUPAC Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CC4O)c2)ncc1Cl
• InChI: InChI=1S/C27H31ClN6O4S/c1-16(2)39(37,38)24-9-4-3-8-22(24)32-26-21(28)13-29-27(33-26)31-19-7-5-6-18(11-19)30-25(36)15-34-14-17-10-20(34)12-23(17)35/h3-9,11,13,16-17,20,23,35H,10,12,14-15H2,1-2H3,(H,30,36)(H2,29,31,32,33)
• InChIKey: XLCWUIJQDPUYAW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide (CID 118722232) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CC4O)c2)ncc1Cl.

What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide?

The InChIKey is XLCWUIJQDPUYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-16(2)39(37,38)24-9-4-3-8-22(24)32-26-21(28)13-29-27(33-26)31-19-7-5-6-18(11-19)30-25(36)15-34-14-17-10-20(34)12-23(17)35/h3-9,11,13,16-17,20,23,35H,10,12,14-15H2,1-2H3,(H,30,36)(H2,29,31,32,33).

What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide?

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 571.10 g/mol, XLogP of 4.19, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 118722232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).