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

C28H33F3N6O5S — CID 46202451

IUPAC3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1cc(C(=O)NCC2CCCO2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S/c1-17-7-8-19(23(12-17)37(2)43(4,39)40)14-32-25-21(28(29,30)31)16-34-27(36-25)35-22-10-9-18(13-24(22)41-3)26(38)33-15-20-6-5-11-42-20/h7-10,12-13,16,20H,5-6,11,14-15H2,1-4H3,(H,33,38)(H2,32,34,35,36)
InChIKeyHSMLRJJSFRTPAX-UHFFFAOYSA-N
MW622.67 g/mol
LogP4.47
Rot. Bonds11

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

3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46202451) 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-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46202451
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-(oxolan-2-ylmethyl)benzamide
SMILESCOc1cc(C(=O)NCC2CCCO2)ccc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C28H33F3N6O5S/c1-17-7-8-19(23(12-17)37(2)43(4,39)40)14-32-25-21(28(29,30)31)16-34-27(36-25)35-22-10-9-18(13-24(22)41-3)26(38)33-15-20-6-5-11-42-20/h7-10,12-13,16,20H,5-6,11,14-15H2,1-4H3,(H,33,38)(H2,32,34,35,36)
InChIKeyHSMLRJJSFRTPAX-UHFFFAOYSA-N
XLogP4.47
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
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-(oxolan-2-ylmethyl)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-2-ylmethyl)benzamide (CID 46202451) is 3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)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-2-ylmethyl)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-2-ylmethyl)benzamide is COc1cc(C(=O)NCC2CCCO2)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-2-ylmethyl)benzamide?
The InChIKey is HSMLRJJSFRTPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O5S/c1-17-7-8-19(23(12-17)37(2)43(4,39)40)14-32-25-21(28(29,30)31)16-34-27(36-25)35-22-10-9-18(13-24(22)41-3)26(38)33-15-20-6-5-11-42-20/h7-10,12-13,16,20H,5-6,11,14-15H2,1-4H3,(H,33,38)(H2,32,34,35,36).
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-(oxolan-2-ylmethyl)benzamide?
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 622.67 g/mol, XLogP of 4.47, 11 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-2-ylmethyl)benzamide is sourced from PubChem (CID 46202451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).