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

C23H26FN7O4 — CID 131704408

IUPAC2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)=C1
InChIInChI=1S/C23H26FN7O4/c1-12-5-6-13(9-16(12)34-11-18(32)25-4)27-22-26-10-14(24)19(31-22)28-17-8-7-15-20(29-17)30-21(33)23(2,3)35-15/h7-10H,5-6,11H2,1-4H3,(H,25,32)(H3,26,27,28,29,30,31,33)
InChIKeyZVTKLVOBUBLHNF-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.99
Rot. Bonds7

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

2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (PubChem CID 131704408) has the molecular formula C23H26FN7O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
PubChem CID131704408
Molecular FormulaC23H26FN7O4
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC Name2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
SMILESCNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)=C1
InChIInChI=1S/C23H26FN7O4/c1-12-5-6-13(9-16(12)34-11-18(32)25-4)27-22-26-10-14(24)19(31-22)28-17-8-7-15-20(29-17)30-21(33)23(2,3)35-15/h7-10H,5-6,11H2,1-4H3,(H,25,32)(H3,26,27,28,29,30,31,33)
InChIKeyZVTKLVOBUBLHNF-UHFFFAOYSA-N
XLogP2.99
TPSA139.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (CID 131704408) is 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is CNC(=O)COC1=C(C)CCC(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)=C1.
What is the InChIKey of 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The InChIKey is ZVTKLVOBUBLHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O4/c1-12-5-6-13(9-16(12)34-11-18(32)25-4)27-22-26-10-14(24)19(31-22)28-17-8-7-15-20(29-17)30-21(33)23(2,3)35-15/h7-10H,5-6,11H2,1-4H3,(H,25,32)(H3,26,27,28,29,30,31,33).
What are the key properties of 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide has a molecular weight of 483.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 131704408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).