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

C26H26F4N6O4 — CID 46208362

IUPACN-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-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(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H26F4N6O4/c1-35(2)9-8-31-22(37)15-10-20(39-4)18(11-17(15)27)33-25-32-12-16(26(28,29)30)23(34-25)40-19-7-5-6-14-13-36(3)24(38)21(14)19/h5-7,10-12H,8-9,13H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyOVQQDUQZWDFUAO-UHFFFAOYSA-N
MW562.52 g/mol
LogP4.06
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46208362) has the molecular formula C26H26F4N6O4 and a molecular weight of 562.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-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]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46208362
Molecular FormulaC26H26F4N6O4
Molecular Weight562.52 g/mol
Exact Mass562.20
IUPAC NameN-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-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(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C26H26F4N6O4/c1-35(2)9-8-31-22(37)15-10-20(39-4)18(11-17(15)27)33-25-32-12-16(26(28,29)30)23(34-25)40-19-7-5-6-14-13-36(3)24(38)21(14)19/h5-7,10-12H,8-9,13H2,1-4H3,(H,31,37)(H,32,33,34)
InChIKeyOVQQDUQZWDFUAO-UHFFFAOYSA-N
XLogP4.06
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.52
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-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]-2-fluoro-5-methoxy-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]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46208362) is N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-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]-2-fluoro-5-methoxy-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]-2-fluoro-5-methoxy-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(F)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is OVQQDUQZWDFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6O4/c1-35(2)9-8-31-22(37)15-10-20(39-4)18(11-17(15)27)33-25-32-12-16(26(28,29)30)23(34-25)40-19-7-5-6-14-13-36(3)24(38)21(14)19/h5-7,10-12H,8-9,13H2,1-4H3,(H,31,37)(H,32,33,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 562.52 g/mol, XLogP of 4.06, 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]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46208362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).