N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H29F3N6O4 — CID 46208604

IUPACN-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H29F3N6O4/c1-15-11-19(21(39-5)12-17(15)23(37)31-9-10-35(2)3)33-26-32-13-18(27(28,29)30)24(34-26)40-20-8-6-7-16-14-36(4)25(38)22(16)20/h6-8,11-13H,9-10,14H2,1-5H3,(H,31,37)(H,32,33,34)
InChIKeyIBXXCTLKLXYBFZ-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.23
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46208604) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46208604
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C27H29F3N6O4/c1-15-11-19(21(39-5)12-17(15)23(37)31-9-10-35(2)3)33-26-32-13-18(27(28,29)30)24(34-26)40-20-8-6-7-16-14-36(4)25(38)22(16)20/h6-8,11-13H,9-10,14H2,1-5H3,(H,31,37)(H,32,33,34)
InChIKeyIBXXCTLKLXYBFZ-UHFFFAOYSA-N
XLogP4.23
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46208604) is N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NCCN(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is IBXXCTLKLXYBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-15-11-19(21(39-5)12-17(15)23(37)31-9-10-35(2)3)33-26-32-13-18(27(28,29)30)24(34-26)40-20-8-6-7-16-14-36(4)25(38)22(16)20/h6-8,11-13H,9-10,14H2,1-5H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 558.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46208604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).