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

C29H35F3N8O4S — CID 89472781

IUPAC3-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
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H35F3N8O4S/c1-38-11-13-40(14-12-38)37-27(41)19-9-10-22(24(16-19)44-3)35-28-33-17-21(29(30,31)32)26(36-28)34-23-15-18-7-5-6-8-20(18)25(23)39(2)45(4,42)43/h5-10,16-17,23,25H,11-15H2,1-4H3,(H,37,41)(H2,33,34,35,36)/t23-,25-/m1/s1
InChIKeyXURLDFSTTICAOW-ILBGXUMGSA-N
MW648.71 g/mol
LogP3.11
Rot. Bonds9

About 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

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 (PubChem CID 89472781) has the molecular formula C29H35F3N8O4S and a molecular weight of 648.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID89472781
Molecular FormulaC29H35F3N8O4S
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Name3-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
SMILESCOc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H35F3N8O4S/c1-38-11-13-40(14-12-38)37-27(41)19-9-10-22(24(16-19)44-3)35-28-33-17-21(29(30,31)32)26(36-28)34-23-15-18-7-5-6-8-20(18)25(23)39(2)45(4,42)43/h5-10,16-17,23,25H,11-15H2,1-4H3,(H,37,41)(H2,33,34,35,36)/t23-,25-/m1/s1
InChIKeyXURLDFSTTICAOW-ILBGXUMGSA-N
XLogP3.11
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.71
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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-[[4-[(1R,2R)-2-(methanesulfonamido)cyclopentyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 58450828
4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
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
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
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NN2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(N[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is XURLDFSTTICAOW-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H35F3N8O4S/c1-38-11-13-40(14-12-38)37-27(41)19-9-10-22(24(16-19)44-3)35-28-33-17-21(29(30,31)32)26(36-28)34-23-15-18-7-5-6-8-20(18)25(23)39(2)45(4,42)43/h5-10,16-17,23,25H,11-15H2,1-4H3,(H,37,41)(H2,33,34,35,36)/t23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 648.71 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89472781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).