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N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide

C25H26F4N6O4 — CID 156685275

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CCNc1nc(N2CCOCC2)nc2c(=O)n(-c3c(O)cccc3F)c(C(F)(F)F)cc12
InChIInChI=1S/C25H26F4N6O4/c1-3-19(37)33(4-2)9-8-30-22-15-14-18(25(27,28)29)35(21-16(26)6-5-7-17(21)36)23(38)20(15)31-24(32-22)34-10-12-39-13-11-34/h3,5-7,14,36H,1,4,8-13H2,2H3,(H,30,31,32)
InChIKeyMRAFXTANCNAPSK-UHFFFAOYSA-N
MW550.51 g/mol
LogP2.93
Rot. Bonds8

About N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide

N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide (PubChem CID 156685275) has the molecular formula C25H26F4N6O4 and a molecular weight of 550.51 g/mol. Its IUPAC name is N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide
PubChem CID156685275
Molecular FormulaC25H26F4N6O4
Molecular Weight550.51 g/mol
Exact Mass550.20
IUPAC NameN-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CCNc1nc(N2CCOCC2)nc2c(=O)n(-c3c(O)cccc3F)c(C(F)(F)F)cc12
InChIInChI=1S/C25H26F4N6O4/c1-3-19(37)33(4-2)9-8-30-22-15-14-18(25(27,28)29)35(21-16(26)6-5-7-17(21)36)23(38)20(15)31-24(32-22)34-10-12-39-13-11-34/h3,5-7,14,36H,1,4,8-13H2,2H3,(H,30,31,32)
InChIKeyMRAFXTANCNAPSK-UHFFFAOYSA-N
XLogP2.93
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide (CID 156685275) is N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide is C=CC(=O)N(CC)CCNc1nc(N2CCOCC2)nc2c(=O)n(-c3c(O)cccc3F)c(C(F)(F)F)cc12.
What is the InChIKey of N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
The InChIKey is MRAFXTANCNAPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O4/c1-3-19(37)33(4-2)9-8-30-22-15-14-18(25(27,28)29)35(21-16(26)6-5-7-17(21)36)23(38)20(15)31-24(32-22)34-10-12-39-13-11-34/h3,5-7,14,36H,1,4,8-13H2,2H3,(H,30,31,32).
What are the key properties of N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide?
N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide has a molecular weight of 550.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-[[7-(2-fluoro-6-hydroxyphenyl)-2-morpholin-4-yl-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 156685275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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