N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

C29H36F3N7O3S — CID 77477473

IUPACN-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NC2Cc3ccccc3C2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O3S/c1-18-14-22(25(42-4)16-24(18)39-12-10-37(2)11-13-39)35-28-33-17-21(29(30,31)32)27(36-28)34-23-15-19-8-6-7-9-20(19)26(23)38(3)43(5,40)41/h6-9,14,16-17,23,26H,10-13,15H2,1-5H3,(H2,33,34,35,36)
InChIKeyXFUOQSOCXYQTIT-UHFFFAOYSA-N
MW619.71 g/mol
LogP4.28
Rot. Bonds8

About N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (PubChem CID 77477473) has the molecular formula C29H36F3N7O3S and a molecular weight of 619.71 g/mol. Its IUPAC name is N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
PubChem CID77477473
Molecular FormulaC29H36F3N7O3S
Molecular Weight619.71 g/mol
Exact Mass619.26
IUPAC NameN-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
SMILESCOc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NC2Cc3ccccc3C2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H36F3N7O3S/c1-18-14-22(25(42-4)16-24(18)39-12-10-37(2)11-13-39)35-28-33-17-21(29(30,31)32)27(36-28)34-23-15-19-8-6-7-9-20(19)26(23)38(3)43(5,40)41/h6-9,14,16-17,23,26H,10-13,15H2,1-5H3,(H2,33,34,35,36)
InChIKeyXFUOQSOCXYQTIT-UHFFFAOYSA-N
XLogP4.28
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[(1R,2R)-2-[[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 67221422
3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 89472781
2-chloro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 67220581
N-[(1S,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286662
N-[(1S,2S)-2-[[2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286626
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 89472779
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
4-methoxy-3-[[4-[[(1S,2S)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58286687
4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 166930714
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
N-[6-[[5-bromo-2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]quinoxalin-5-yl]-N-methylmethanesulfonamide
CID 169278142

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (CID 77477473) is N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is COc1cc(N2CCN(C)CC2)c(C)cc1Nc1ncc(C(F)(F)F)c(NC2Cc3ccccc3C2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
The InChIKey is XFUOQSOCXYQTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3S/c1-18-14-22(25(42-4)16-24(18)39-12-10-37(2)11-13-39)35-28-33-17-21(29(30,31)32)27(36-28)34-23-15-19-8-6-7-9-20(19)26(23)38(3)43(5,40)41/h6-9,14,16-17,23,26H,10-13,15H2,1-5H3,(H2,33,34,35,36).
What are the key properties of N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?
N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide has a molecular weight of 619.71 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 77477473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).