5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H32F3N5O4S — CID 58506283

IUPAC5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S/c1-16-8-9-18(23(12-16)35(5)40(7,37)38)10-11-21-20(27(28,29)30)15-31-26(32-21)33-22-13-17(2)19(14-24(22)39-6)25(36)34(3)4/h8-9,12-15H,10-11H2,1-7H3,(H,31,32,33)
InChIKeyHCJAYNZVJQHNMI-UHFFFAOYSA-N
MW579.65 g/mol
LogP4.75
Rot. Bonds9

About 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506283) has the molecular formula C27H32F3N5O4S and a molecular weight of 579.65 g/mol. Its IUPAC name is 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506283
Molecular FormulaC27H32F3N5O4S
Molecular Weight579.65 g/mol
Exact Mass579.21
IUPAC Name5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C27H32F3N5O4S/c1-16-8-9-18(23(12-16)35(5)40(7,37)38)10-11-21-20(27(28,29)30)15-31-26(32-21)33-22-13-17(2)19(14-24(22)39-6)25(36)34(3)4/h8-9,12-15H,10-11H2,1-7H3,(H,31,32,33)
InChIKeyHCJAYNZVJQHNMI-UHFFFAOYSA-N
XLogP4.75
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Narmafotinib
CID 60162119
n-(5-Tert-butyl-2-methoxy-3-(methylsulfonamido)phenyl)-2-oxo-2-(4-(pyrimidin-4-ylamino)naphthalen-1-yl)acetamide
CID 11854236
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610
N-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328612
N-[5-(diethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321438
N-(5-tert-butyl-2-methoxy-3-(methylsulfonamido)phenyl)-2-(4-(2-(methylamino)pyrimidin-4-ylamino)naphthalen-1-yl)-2-oxoacetamide
CID 46919703
(5-Methoxy-2-methyl-4-(4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-ylamino)phenyl)(morpholino)methanone
CID 71451846
N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
CID 118352135
US10450297, Example 49
CID 57584470
US10450297, Example 304
CID 57584483
US10450297, Example 305
CID 57584688
US10450297, Example 48
CID 57584759

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506283) is 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is HCJAYNZVJQHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4S/c1-16-8-9-18(23(12-16)35(5)40(7,37)38)10-11-21-20(27(28,29)30)15-31-26(32-21)33-22-13-17(2)19(14-24(22)39-6)25(36)34(3)4/h8-9,12-15H,10-11H2,1-7H3,(H,31,32,33).
What are the key properties of 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 579.65 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,N,2-trimethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).