N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C27H29F3N6O4 — CID 58525381

IUPACN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2N(C)C(=O)CC3)n1
InChIInChI=1S/C27H29F3N6O4/c1-35(2)13-12-31-24(38)17-8-10-19(21(14-17)39-4)33-26-32-15-18(27(28,29)30)25(34-26)40-20-7-5-6-16-9-11-22(37)36(3)23(16)20/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyNSXCAPODZSJXHU-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.24
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525381) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525381
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2N(C)C(=O)CC3)n1
InChIInChI=1S/C27H29F3N6O4/c1-35(2)13-12-31-24(38)17-8-10-19(21(14-17)39-4)33-26-32-15-18(27(28,29)30)25(34-26)40-20-7-5-6-16-9-11-22(37)36(3)23(16)20/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeyNSXCAPODZSJXHU-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-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]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525381) is N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NCCN(C)C)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2N(C)C(=O)CC3)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is NSXCAPODZSJXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-35(2)13-12-31-24(38)17-8-10-19(21(14-17)39-4)33-26-32-15-18(27(28,29)30)25(34-26)40-20-7-5-6-16-9-11-22(37)36(3)23(16)20/h5-8,10,14-15H,9,11-13H2,1-4H3,(H,31,38)(H,32,33,34).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 558.56 g/mol, XLogP of 4.24, 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]-3-methoxy-4-[[4-[(1-methyl-2-oxo-3,4-dihydroquinolin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).