3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C19H18FN7O4S — CID 69246912

IUPAC3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cnc2NC1=O
InChIInChI=1S/C19H18FN7O4S/c1-19(2)17(28)26-16-14(31-19)7-11(8-22-16)24-15-13(20)9-23-18(27-15)25-10-4-3-5-12(6-10)32(21,29)30/h3-9H,1-2H3,(H2,21,29,30)(H,22,26,28)(H2,23,24,25,27)
InChIKeyGTMDCVPGTHKDBT-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.25
Rot. Bonds5

About 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 69246912) has the molecular formula C19H18FN7O4S and a molecular weight of 459.46 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID69246912
Molecular FormulaC19H18FN7O4S
Molecular Weight459.46 g/mol
Exact Mass459.11
IUPAC Name3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCC1(C)Oc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cnc2NC1=O
InChIInChI=1S/C19H18FN7O4S/c1-19(2)17(28)26-16-14(31-19)7-11(8-22-16)24-15-13(20)9-23-18(27-15)25-10-4-3-5-12(6-10)32(21,29)30/h3-9H,1-2H3,(H2,21,29,30)(H,22,26,28)(H2,23,24,25,27)
InChIKeyGTMDCVPGTHKDBT-UHFFFAOYSA-N
XLogP2.25
TPSA161.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
6-[[5-fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 22060318
3-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046996
6-[[2-(3,5-dimethylanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 67278368
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
6-[[4-(3,4-dichloroanilino)-5-fluoropyrimidin-2-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66556231
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
6-[[2-(3,5-dichloroanilino)-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 66555895
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 69246912) is 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is CC1(C)Oc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)cnc2NC1=O.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GTMDCVPGTHKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O4S/c1-19(2)17(28)26-16-14(31-19)7-11(8-22-16)24-15-13(20)9-23-18(27-15)25-10-4-3-5-12(6-10)32(21,29)30/h3-9H,1-2H3,(H2,21,29,30)(H,22,26,28)(H2,23,24,25,27).
What are the key properties of 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 459.46 g/mol, XLogP of 2.25, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 69246912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).