N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

C27H33ClN6O4S — CID 118722224

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (PubChem CID 118722224) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
• PubChem CID: 118722224
• Molecular Formula: C27H33ClN6O4S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3C[C@@H](C)O[C@@H](C)C3)c2)ncc1Cl
• InChI: InChI=1S/C27H33ClN6O4S/c1-17(2)39(36,37)24-11-6-5-10-23(24)32-26-22(28)13-29-27(33-26)31-21-9-7-8-20(12-21)30-25(35)16-34-14-18(3)38-19(4)15-34/h5-13,17-19H,14-16H2,1-4H3,(H,30,35)(H2,29,31,32,33)/t18-,19+
• InChIKey: QGVMEYLFVOBUHE-KDURUIRLSA-N
• XLogP: 4.85
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (CID 118722224) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3C[C@@H](C)O[C@@H](C)C3)c2)ncc1Cl.

What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The InChIKey is QGVMEYLFVOBUHE-KDURUIRLSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-17(2)39(36,37)24-11-6-5-10-23(24)32-26-22(28)13-29-27(33-26)31-21-9-7-8-20(12-21)30-25(35)16-34-14-18(3)38-19(4)15-34/h5-13,17-19H,14-16H2,1-4H3,(H,30,35)(H2,29,31,32,33)/t18-,19+.

What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide has a molecular weight of 573.12 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is sourced from PubChem (CID 118722224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).