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

C28H33F3N6O5S — CID 46201775

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S/c1-17-5-6-19(23(13-17)37(2)43(4,39)40)15-32-25-21(28(29,30)31)16-33-27(36-25)35-22-8-7-18(14-24(22)41-3)26(38)34-20-9-11-42-12-10-20/h5-8,13-14,16,20H,9-12,15H2,1-4H3,(H,34,38)(H2,32,33,35,36)
InChIKeyPWPUUESERLFLNT-UHFFFAOYSA-N
MW622.67 g/mol
LogP4.47
Rot. Bonds10

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide (PubChem CID 46201775) has the molecular formula C28H33F3N6O5S and a molecular weight of 622.67 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-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
PubChem CID46201775
Molecular FormulaC28H33F3N6O5S
Molecular Weight622.67 g/mol
Exact Mass622.22
IUPAC Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S/c1-17-5-6-19(23(13-17)37(2)43(4,39)40)15-32-25-21(28(29,30)31)16-33-27(36-25)35-22-8-7-18(14-24(22)41-3)26(38)34-20-9-11-42-12-10-20/h5-8,13-14,16,20H,9-12,15H2,1-4H3,(H,34,38)(H2,32,33,35,36)
InChIKeyPWPUUESERLFLNT-UHFFFAOYSA-N
XLogP4.47
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-(oxan-4-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-(oxan-4-yl)benzamide (CID 46201775) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-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-(oxan-4-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-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)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-(oxan-4-yl)benzamide?
The InChIKey is PWPUUESERLFLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5S/c1-17-5-6-19(23(13-17)37(2)43(4,39)40)15-32-25-21(28(29,30)31)16-33-27(36-25)35-22-8-7-18(14-24(22)41-3)26(38)34-20-9-11-42-12-10-20/h5-8,13-14,16,20H,9-12,15H2,1-4H3,(H,34,38)(H2,32,33,35,36).
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-(oxan-4-yl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide has a molecular weight of 622.67 g/mol, XLogP of 4.47, 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-(oxan-4-yl)benzamide is sourced from PubChem (CID 46201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).