N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C26H30F3N7O3S — CID 169002215

IUPACN-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4N(C)S(C)(=O)=O)n3)cc2)CC1
InChIInChI=1S/C26H30F3N7O3S/c1-34-12-14-36(15-13-34)23(37)16-18-8-10-19(11-9-18)31-25-30-17-20(26(27,28)29)24(33-25)32-21-6-4-5-7-22(21)35(2)40(3,38)39/h4-11,17H,12-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyIMGSBLOBONUBCX-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.69
Rot. Bonds8

About N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 169002215) has the molecular formula C26H30F3N7O3S and a molecular weight of 577.63 g/mol. Its IUPAC name is N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID169002215
Molecular FormulaC26H30F3N7O3S
Molecular Weight577.63 g/mol
Exact Mass577.21
IUPAC NameN-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCN1CCN(C(=O)Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4N(C)S(C)(=O)=O)n3)cc2)CC1
InChIInChI=1S/C26H30F3N7O3S/c1-34-12-14-36(15-13-34)23(37)16-18-8-10-19(11-9-18)31-25-30-17-20(26(27,28)29)24(33-25)32-21-6-4-5-7-22(21)35(2)40(3,38)39/h4-11,17H,12-16H2,1-3H3,(H2,30,31,32,33)
InChIKeyIMGSBLOBONUBCX-UHFFFAOYSA-N
XLogP3.69
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 164838198
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
CID 123570392
4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]benzoic acid
CID 168953985
N-methyl-4-[[4-[[2-[methyl(methylsulfonyl)amino]anilino]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 171406336
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
3-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 21080428
ethane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]-2-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 165067443
N-methyl-N-[2-[[3-(trifluoromethyl)-4-pyridinyl]amino]phenyl]methanesulfonamide
CID 175909578
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
N-[2-methyl-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 70668247
methane;2-methyl-N-[(1S,2R)-2-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 159245738
N-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 54578550

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 169002215) is N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CN1CCN(C(=O)Cc2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccccc4N(C)S(C)(=O)=O)n3)cc2)CC1.
What is the InChIKey of N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is IMGSBLOBONUBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3S/c1-34-12-14-36(15-13-34)23(37)16-18-8-10-19(11-9-18)31-25-30-17-20(26(27,28)29)24(33-25)32-21-6-4-5-7-22(21)35(2)40(3,38)39/h4-11,17H,12-16H2,1-3H3,(H2,30,31,32,33).
What are the key properties of N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 577.63 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[[2-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 169002215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).