2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

C22H21F3N6O4 — CID 131704407

IUPAC2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-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(c3)NC(=O)C(F)(F)O4)n2)=C1
InChIInChI=1S/C22H21F3N6O4/c1-11-3-4-13(8-17(11)34-10-18(32)26-2)29-21-27-9-14(23)19(31-21)28-12-5-6-16-15(7-12)30-20(33)22(24,25)35-16/h5-9H,3-4,10H2,1-2H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyAJKPUNIYEMWTIL-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.41
Rot. Bonds7

About 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide

2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (PubChem CID 131704407) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-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-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide
PubChem CID131704407
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-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(c3)NC(=O)C(F)(F)O4)n2)=C1
InChIInChI=1S/C22H21F3N6O4/c1-11-3-4-13(8-17(11)34-10-18(32)26-2)29-21-27-9-14(23)19(31-21)28-12-5-6-16-15(7-12)30-20(33)22(24,25)35-16/h5-9H,3-4,10H2,1-2H3,(H,26,32)(H,30,33)(H2,27,28,29,31)
InChIKeyAJKPUNIYEMWTIL-UHFFFAOYSA-N
XLogP3.41
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-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-difluoro-3-oxo-4H-1,4-benzoxazin-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-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide (CID 131704407) is 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-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-difluoro-3-oxo-4H-1,4-benzoxazin-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-difluoro-3-oxo-4H-1,4-benzoxazin-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(c3)NC(=O)C(F)(F)O4)n2)=C1.
What is the InChIKey of 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
The InChIKey is AJKPUNIYEMWTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-11-3-4-13(8-17(11)34-10-18(32)26-2)29-21-27-9-14(23)19(31-21)28-12-5-6-16-15(7-12)30-20(33)22(24,25)35-16/h5-9H,3-4,10H2,1-2H3,(H,26,32)(H,30,33)(H2,27,28,29,31).
What are the key properties of 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide?
2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide has a molecular weight of 490.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[(2,2-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylcyclohexa-1,5-dien-1-yl]oxy-N-methylacetamide is sourced from PubChem (CID 131704407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).