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

C27H31F3N6O5S — CID 46202120

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide (PubChem CID 46202120) has the molecular formula C27H31F3N6O5S and a molecular weight of 608.64 g/mol. Its IUPAC name is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide
• PubChem CID: 46202120
• Molecular Formula: C27H31F3N6O5S
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.20
• IUPAC Name: 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CCOC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C27H31F3N6O5S/c1-16-5-6-18(22(11-16)36(2)42(4,38)39)13-31-24-20(27(28,29)30)14-32-26(35-24)34-21-8-7-17(12-23(21)40-3)25(37)33-19-9-10-41-15-19/h5-8,11-12,14,19H,9-10,13,15H2,1-4H3,(H,33,37)(H2,31,32,34,35)
• InChIKey: XNYRLKCAPPDUEJ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 134.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide (CID 46202120) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide.

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

The canonical SMILES for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide is COc1cc(C(=O)NC2CCOC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.

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

The InChIKey is XNYRLKCAPPDUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O5S/c1-16-5-6-18(22(11-16)36(2)42(4,38)39)13-31-24-20(27(28,29)30)14-32-26(35-24)34-21-8-7-17(12-23(21)40-3)25(37)33-19-9-10-41-15-19/h5-8,11-12,14,19H,9-10,13,15H2,1-4H3,(H,33,37)(H2,31,32,34,35).

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide has a molecular weight of 608.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-3-yl)benzamide is sourced from PubChem (CID 46202120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).