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

C30H32ClF3N6O5 — CID 70886859

IUPAC2-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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2OC)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3(C)C)n1
InChIInChI=1S/C30H32ClF3N6O5/c1-29(2)16-7-6-8-21(24(16)26(42)39-29)45-27-17(30(32,33)34)13-35-28(38-27)37-20-12-18(31)15(11-22(20)43-4)25(41)36-19-9-10-40(3)14-23(19)44-5/h6-8,11-13,19,23H,9-10,14H2,1-5H3,(H,36,41)(H,39,42)(H,35,37,38)
InChIKeyYOPHNYJTGGNKBW-UHFFFAOYSA-N
MW649.07 g/mol
LogP5.12
Rot. Bonds8

About 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

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 (PubChem CID 70886859) has the molecular formula C30H32ClF3N6O5 and a molecular weight of 649.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70886859
Molecular FormulaC30H32ClF3N6O5
Molecular Weight649.07 g/mol
Exact Mass648.21
IUPAC Name2-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
SMILESCOc1cc(C(=O)NC2CCN(C)CC2OC)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3(C)C)n1
InChIInChI=1S/C30H32ClF3N6O5/c1-29(2)16-7-6-8-21(24(16)26(42)39-29)45-27-17(30(32,33)34)13-35-28(38-27)37-20-12-18(31)15(11-22(20)43-4)25(41)36-19-9-10-40(3)14-23(19)44-5/h6-8,11-13,19,23H,9-10,14H2,1-5H3,(H,36,41)(H,39,42)(H,35,37,38)
InChIKeyYOPHNYJTGGNKBW-UHFFFAOYSA-N
XLogP5.12
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.07
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-chloro-4-[[5-chloro-4-[(3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
CID 70886828
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-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
CID 58522613
2-chloro-4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 76812043
4-[[5-chloro-4-[(1-methyl-3-oxo-1,2-dihydroisoindol-4-yl)oxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-[(3S)-3-methoxy-1-methylpiperidin-4-yl]benzamide
CID 143998915
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-4-[[4-[2-(dimethylcarbamoyl)-3-propan-2-ylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 129214151
4-[[5-chloro-4-[3-ethyl-2-(methylcarbamoyl)phenoxy]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(3-methoxy-1-methylpiperidin-4-yl)benzamide
CID 91487960
2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301548
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC2CCN(C)CC2OC)c(Cl)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)NC3(C)C)n1.
What is the InChIKey of 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?
The InChIKey is YOPHNYJTGGNKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O5/c1-29(2)16-7-6-8-21(24(16)26(42)39-29)45-27-17(30(32,33)34)13-35-28(38-27)37-20-12-18(31)15(11-22(20)43-4)25(41)36-19-9-10-40(3)14-23(19)44-5/h6-8,11-13,19,23H,9-10,14H2,1-5H3,(H,36,41)(H,39,42)(H,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 649.07 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70886859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).