N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C29H33F4N5O5S — CID 58450928

IUPACN-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H33F4N5O5S/c1-28(2,3)15-35-25(39)18-12-22(42-5)21(13-20(18)30)36-27-34-14-19(29(31,32)33)26(37-27)43-23-11-16-9-7-8-10-17(16)24(23)38(4)44(6,40)41/h7-10,12-14,23-24H,11,15H2,1-6H3,(H,35,39)(H,34,36,37)/t23-,24-/m1/s1
InChIKeyNCHVKOAYNHKFPO-DNQXCXABSA-N
MW639.67 g/mol
LogP5.10
Rot. Bonds9

About N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58450928) has the molecular formula C29H33F4N5O5S and a molecular weight of 639.67 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58450928
Molecular FormulaC29H33F4N5O5S
Molecular Weight639.67 g/mol
Exact Mass639.21
IUPAC NameN-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H33F4N5O5S/c1-28(2,3)15-35-25(39)18-12-22(42-5)21(13-20(18)30)36-27-34-14-19(29(31,32)33)26(37-27)43-23-11-16-9-7-8-10-17(16)24(23)38(4)44(6,40)41/h7-10,12-14,23-24H,11,15H2,1-6H3,(H,35,39)(H,34,36,37)/t23-,24-/m1/s1
InChIKeyNCHVKOAYNHKFPO-DNQXCXABSA-N
XLogP5.10
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

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
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethyl)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 161461982
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67411530
2-fluoro-5-methoxy-4-[[4-[2-[methyl-(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58525378
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
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
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
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
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
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-[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
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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58450928) is N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NCC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(O[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NCHVKOAYNHKFPO-DNQXCXABSA-N. The full InChI is InChI=1S/C29H33F4N5O5S/c1-28(2,3)15-35-25(39)18-12-22(42-5)21(13-20(18)30)36-27-34-14-19(29(31,32)33)26(37-27)43-23-11-16-9-7-8-10-17(16)24(23)38(4)44(6,40)41/h7-10,12-14,23-24H,11,15H2,1-6H3,(H,35,39)(H,34,36,37)/t23-,24-/m1/s1.
What are the key properties of N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 639.67 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).