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

C28H32ClF4N7O4S — CID 46204072

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

4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46204072) has the molecular formula C28H32ClF4N7O4S and a molecular weight of 674.12 g/mol. Its IUPAC name is 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 46204072
• Molecular Formula: C28H32ClF4N7O4S
• Molecular Weight: 674.12 g/mol
• Exact Mass: 673.19
• IUPAC Name: 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C28H32ClF4N7O4S/c1-39-9-7-18(8-10-39)36-26(41)19-12-24(44-3)22(13-21(19)30)37-27-35-15-20(28(31,32)33)25(38-27)34-14-16-5-6-17(29)11-23(16)40(2)45(4,42)43/h5-6,11-13,15,18H,7-10,14H2,1-4H3,(H,36,41)(H2,34,35,37,38)
• InChIKey: JGMGKAUKWBUGMF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.12
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46204072) is 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

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

The canonical SMILES for 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.

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

The InChIKey is JGMGKAUKWBUGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF4N7O4S/c1-39-9-7-18(8-10-39)36-26(41)19-12-24(44-3)22(13-21(19)30)37-27-35-15-20(28(31,32)33)25(38-27)34-14-16-5-6-17(29)11-23(16)40(2)45(4,42)43/h5-6,11-13,15,18H,7-10,14H2,1-4H3,(H,36,41)(H2,34,35,37,38).

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

4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 674.12 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46204072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).