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

C30H38F3N7O4S — CID 46203111

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

N-(1-ethylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46203111) has the molecular formula C30H38F3N7O4S and a molecular weight of 649.74 g/mol. Its IUPAC name is N-(1-ethylpiperidin-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-ethylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46203111
• Molecular Formula: C30H38F3N7O4S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-(1-ethylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1
• InChI: InChI=1S/C30H38F3N7O4S/c1-6-40-13-11-22(12-14-40)36-28(41)20-9-10-24(26(16-20)44-4)37-29-35-18-23(30(31,32)33)27(38-29)34-17-21-8-7-19(2)15-25(21)39(3)45(5,42)43/h7-10,15-16,18,22H,6,11-14,17H2,1-5H3,(H,36,41)(H2,34,35,37,38)
• InChIKey: JNDOWKZMHBFARH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-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-ethylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46203111) is N-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-4-yl)-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1.

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

The InChIKey is JNDOWKZMHBFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O4S/c1-6-40-13-11-22(12-14-40)36-28(41)20-9-10-24(26(16-20)44-4)37-29-35-18-23(30(31,32)33)27(38-29)34-17-21-8-7-19(2)15-25(21)39(3)45(5,42)43/h7-10,15-16,18,22H,6,11-14,17H2,1-5H3,(H,36,41)(H2,34,35,37,38).

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

N-(1-ethylpiperidin-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 649.74 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-ethylpiperidin-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 46203111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).