2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C22H22FN7O4 — CID 10217251

IUPAC2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)c1
InChIInChI=1S/C22H22FN7O4/c1-22(2)20(32)29-19-15(34-22)7-8-16(28-19)27-18-14(23)10-25-21(30-18)26-12-5-4-6-13(9-12)33-11-17(31)24-3/h4-10H,11H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30,32)
InChIKeyHUBYSAWKJWNBMA-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.73
Rot. Bonds7

About 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 10217251) has the molecular formula C22H22FN7O4 and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID10217251
Molecular FormulaC22H22FN7O4
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC Name2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)c1
InChIInChI=1S/C22H22FN7O4/c1-22(2)20(32)29-19-15(34-22)7-8-16(28-19)27-18-14(23)10-25-21(30-18)26-12-5-4-6-13(9-12)33-11-17(31)24-3/h4-10H,11H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30,32)
InChIKeyHUBYSAWKJWNBMA-UHFFFAOYSA-N
XLogP2.73
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 10217251) is 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)c1.
What is the InChIKey of 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is HUBYSAWKJWNBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4/c1-22(2)20(32)29-19-15(34-22)7-8-16(28-19)27-18-14(23)10-25-21(30-18)26-12-5-4-6-13(9-12)33-11-17(31)24-3/h4-10H,11H2,1-3H3,(H,24,31)(H3,25,26,27,28,29,30,32).
What are the key properties of 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 467.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 10217251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).