2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide

C22H20F3N5O2 — CID 139390139

IUPAC2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C(N)=O)c(F)c4)ncc3F)cc21
InChIInChI=1S/C22H20F3N5O2/c1-11(2)30-5-6-32-20-16(24)7-12(8-18(20)30)19-17(25)10-27-22(29-19)28-13-3-4-14(21(26)31)15(23)9-13/h3-4,7-11H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyBUUPTQBJQWWODA-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.01
Rot. Bonds5

About 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide

2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 139390139) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID139390139
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C(N)=O)c(F)c4)ncc3F)cc21
InChIInChI=1S/C22H20F3N5O2/c1-11(2)30-5-6-32-20-16(24)7-12(8-18(20)30)19-17(25)10-27-22(29-19)28-13-3-4-14(21(26)31)15(23)9-13/h3-4,7-11H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29)
InChIKeyBUUPTQBJQWWODA-UHFFFAOYSA-N
XLogP4.01
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide (CID 139390139) is 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide is CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C(N)=O)c(F)c4)ncc3F)cc21.
What is the InChIKey of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is BUUPTQBJQWWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-11(2)30-5-6-32-20-16(24)7-12(8-18(20)30)19-17(25)10-27-22(29-19)28-13-3-4-14(21(26)31)15(23)9-13/h3-4,7-11H,5-6H2,1-2H3,(H2,26,31)(H,27,28,29).
What are the key properties of 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 443.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 139390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).