N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H36F3N7O5S — CID 46203418

About N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46203418) has the molecular formula C30H36F3N7O5S and a molecular weight of 663.72 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46203418
• Molecular Formula: C30H36F3N7O5S
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.25
• IUPAC Name: N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C30H36F3N7O5S/c1-18-6-7-21(25(14-18)39(3)46(5,43)44)16-34-27-23(30(31,32)33)17-35-29(38-27)37-24-9-8-20(15-26(24)45-4)28(42)36-22-10-12-40(13-11-22)19(2)41/h6-9,14-15,17,22H,10-13,16H2,1-5H3,(H,36,42)(H2,34,35,37,38)
• InChIKey: NTIVXHGUXJIMMF-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 145.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46203418) is N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is NTIVXHGUXJIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7O5S/c1-18-6-7-21(25(14-18)39(3)46(5,43)44)16-34-27-23(30(31,32)33)17-35-29(38-27)37-24-9-8-20(15-26(24)45-4)28(42)36-22-10-12-40(13-11-22)19(2)41/h6-9,14-15,17,22H,10-13,16H2,1-5H3,(H,36,42)(H2,34,35,37,38).

What are the key properties of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 663.72 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46203418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).