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

C22H23FN6O5 — CID 53372534

IUPAC6-[[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
SMILES[2H]c1nc(Nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3c(n2)NC(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F
InChIInChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i1D3,2D3,3D3,4D3,5D3,10D
InChIKeyNHHQJBCNYHBUSI-MJMDQEQWSA-N
MW486.56 g/mol
LogP3.63
Rot. Bonds12

About 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

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 (PubChem CID 53372534) has the molecular formula C22H23FN6O5 and a molecular weight of 486.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID53372534
Molecular FormulaC22H23FN6O5
Molecular Weight486.56 g/mol
Exact Mass486.27
IUPAC Name6-[[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
SMILES[2H]c1nc(Nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3c(n2)NC(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F
InChIInChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i1D3,2D3,3D3,4D3,5D3,10D
InChIKeyNHHQJBCNYHBUSI-MJMDQEQWSA-N
XLogP3.63
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
disodium;[dideuterio-[6-[[6-deuterio-5-fluoro-2-[3,4,5-tris(trideuteriomethoxy)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate
CID 53371614
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
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-[[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
[dideuterio-[6-[[6-deuterio-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 phosphate
CID 53371611
[dideuterio-[6-[[6-deuterio-2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl] dihydrogen phosphate
CID 53372139
disodium;[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphate
CID 53373042
[7,8-dideuterio-6-[[6-deuterio-5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
CID 53372400
disodium;[dideuterio-[6-[[2-[2,6-dideuterio-3,4,5-tris(trideuteriomethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]-3-oxo-2,2-bis(trideuteriomethyl)pyrido[3,2-b][1,4]oxazin-4-yl]methyl] phosphate
CID 53371997
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1nc(Nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c2)nc(Nc2ccc3c(n2)NC(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O3)c1F.
What is the InChIKey of 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?
The InChIKey is NHHQJBCNYHBUSI-MJMDQEQWSA-N. The full InChI is InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)/i1D3,2D3,3D3,4D3,5D3,10D.
What are the key properties of 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?
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 has a molecular weight of 486.56 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53372534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).