6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C22H23FN6O4 — CID 58109009

IUPAC6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES[2H]C([2H])([2H])Oc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(C)c1OC
InChIInChI=1S/C22H23FN6O4/c1-11-8-12(9-15(31-4)17(11)32-5)25-21-24-10-13(23)18(29-21)26-16-7-6-14-19(27-16)28-20(30)22(2,3)33-14/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i4D3
InChIKeyHAAJYTOWWKIYHY-GKOSEXJESA-N
MW457.48 g/mol
LogP3.93
Rot. Bonds7

About 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 58109009) has the molecular formula C22H23FN6O4 and a molecular weight of 457.48 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID58109009
Molecular FormulaC22H23FN6O4
Molecular Weight457.48 g/mol
Exact Mass457.20
IUPAC Name6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILES[2H]C([2H])([2H])Oc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(C)c1OC
InChIInChI=1S/C22H23FN6O4/c1-11-8-12(9-15(31-4)17(11)32-5)25-21-24-10-13(23)18(29-21)26-16-7-6-14-19(27-16)28-20(30)22(2,3)33-14/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i4D3
InChIKeyHAAJYTOWWKIYHY-GKOSEXJESA-N
XLogP3.93
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Related Compounds

7,8-dideuterio-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372272
6-[[6-deuterio-5-fluoro-2-[3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-bis(trideuteriomethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53372534
6-[[5-fluoro-2-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 53477301
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
6-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556564
6-[[5-ethyl-3-fluoro-6-(3,4,5-trimethoxyanilino)-2-pyridinyl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123706585
1-[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]-1-(3,4,5-trimethoxyphenyl)urea
CID 71045269
sodium [6-[[2-(3,4-dimethoxy-5-methylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl hydrogen phosphate
CID 169430961
6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4-(phosphanylmethyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 143265872
6-[[2-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67277727
6-[[5-fluoro-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 58277234
[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphite
CID 134377958

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 58109009) is 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is [2H]C([2H])([2H])Oc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(C)c1OC.
What is the InChIKey of 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is HAAJYTOWWKIYHY-GKOSEXJESA-N. The full InChI is InChI=1S/C22H23FN6O4/c1-11-8-12(9-15(31-4)17(11)32-5)25-21-24-10-13(23)18(29-21)26-16-7-6-14-19(27-16)28-20(30)22(2,3)33-14/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i4D3.
What are the key properties of 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 457.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-[4-methoxy-3-methyl-5-(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 58109009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).