2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C31H36ClF3N6O4 — CID 129214151

IUPAC2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C(C)C)c2C(=O)N(C)C)n1
InChIInChI=1S/C31H36ClF3N6O4/c1-17(2)19-8-7-9-24(26(19)29(43)40(3)4)45-28-21(31(33,34)35)16-36-30(39-28)38-23-15-22(32)20(14-25(23)44-6)27(42)37-18-10-12-41(5)13-11-18/h7-9,14-18H,10-13H2,1-6H3,(H,37,42)(H,36,38,39)
InChIKeyDICIFGBKCDOOPB-UHFFFAOYSA-N
MW649.11 g/mol
LogP6.34
Rot. Bonds9

About 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 129214151) has the molecular formula C31H36ClF3N6O4 and a molecular weight of 649.11 g/mol. Its IUPAC name is 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID129214151
Molecular FormulaC31H36ClF3N6O4
Molecular Weight649.11 g/mol
Exact Mass648.24
IUPAC Name2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C(C)C)c2C(=O)N(C)C)n1
InChIInChI=1S/C31H36ClF3N6O4/c1-17(2)19-8-7-9-24(26(19)29(43)40(3)4)45-28-21(31(33,34)35)16-36-30(39-28)38-23-15-22(32)20(14-25(23)44-6)27(42)37-18-10-12-41(5)13-11-18/h7-9,14-18H,10-13H2,1-6H3,(H,37,42)(H,36,38,39)
InChIKeyDICIFGBKCDOOPB-UHFFFAOYSA-N
XLogP6.34
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.11
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[[4-[(3-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-1-methylpyrrolidin-3-yl]benzamide
CID 70671332
2-chloro-5-methoxy-4-[[4-[(7-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58522666
2-chloro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522527
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
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
7-[2-[5-chloro-4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
CID 134301362
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
2-chloro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 158804489
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 90839887
4-[[4-[3-[(dimethylamino)methyl]-2-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 134301491
2-chloro-4-[[4-[(1,1-dimethyl-3-oxo-2H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 70886859

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 129214151) is 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc(C(C)C)c2C(=O)N(C)C)n1.
What is the InChIKey of 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DICIFGBKCDOOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N6O4/c1-17(2)19-8-7-9-24(26(19)29(43)40(3)4)45-28-21(31(33,34)35)16-36-30(39-28)38-23-15-22(32)20(14-25(23)44-6)27(42)37-18-10-12-41(5)13-11-18/h7-9,14-18H,10-13H2,1-6H3,(H,37,42)(H,36,38,39).
What are the key properties of 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 649.11 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 129214151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).