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

C30H37F4N7O4S — CID 46191767

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

N-(1-ethylpiperidin-4-yl)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46191767) has the molecular formula C30H37F4N7O4S and a molecular weight of 667.73 g/mol. Its IUPAC name is N-(1-ethylpiperidin-4-yl)-2-fluoro-5-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)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46191767
• Molecular Formula: C30H37F4N7O4S
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.26
• IUPAC Name: N-(1-ethylpiperidin-4-yl)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)(=O)=O)n3)cc2F)CC1
• InChI: InChI=1S/C30H37F4N7O4S/c1-6-41-11-9-20(10-12-41)37-28(42)21-14-26(45-4)24(15-23(21)31)38-29-36-17-22(30(32,33)34)27(39-29)35-16-19-8-7-18(2)13-25(19)40(3)46(5,43)44/h7-8,13-15,17,20H,6,9-12,16H2,1-5H3,(H,37,42)(H2,35,36,38,39)
• InChIKey: LHHAJRHLVAMVKE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-4-yl)-2-fluoro-5-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)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46191767) is N-(1-ethylpiperidin-4-yl)-2-fluoro-5-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)-2-fluoro-5-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)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCC(NC(=O)c2cc(OC)c(Nc3ncc(C(F)(F)F)c(NCc4ccc(C)cc4N(C)S(C)(=O)=O)n3)cc2F)CC1.

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

The InChIKey is LHHAJRHLVAMVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N7O4S/c1-6-41-11-9-20(10-12-41)37-28(42)21-14-26(45-4)24(15-23(21)31)38-29-36-17-22(30(32,33)34)27(39-29)35-16-19-8-7-18(2)13-25(19)40(3)46(5,43)44/h7-8,13-15,17,20H,6,9-12,16H2,1-5H3,(H,37,42)(H2,35,36,38,39).

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

N-(1-ethylpiperidin-4-yl)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 667.73 g/mol, XLogP of 4.92, 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)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46191767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).