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

C22H23FN6O5 — CID 53372272

IUPAC7,8-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
SMILES[2H]c1c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)nc2c(c1[2H])OC(C)(C)C(=O)N2
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)/i6D,7D
InChIKeyNHHQJBCNYHBUSI-QFIQSOQBSA-N
MW472.47 g/mol
LogP3.63
Rot. Bonds7

About 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

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 (PubChem CID 53372272) has the molecular formula C22H23FN6O5 and a molecular weight of 472.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,8-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
PubChem CID53372272
Molecular FormulaC22H23FN6O5
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name7,8-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
SMILES[2H]c1c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)nc2c(c1[2H])OC(C)(C)C(=O)N2
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)/i6D,7D
InChIKeyNHHQJBCNYHBUSI-QFIQSOQBSA-N
XLogP3.63
TPSA128.75 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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-[[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
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
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
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
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-(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
4-(dinitrosophosphoryloxymethyl)-6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
CID 166956850
[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;[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]methylphosphonic acid;hydride;hexahydrate
CID 175475589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(Nc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2F)nc2c(c1[2H])OC(C)(C)C(=O)N2.
What is the InChIKey of 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?
The InChIKey is NHHQJBCNYHBUSI-QFIQSOQBSA-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)/i6D,7D.
What are the key properties of 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?
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 has a molecular weight of 472.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53372272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).