1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea

C23H29FN6O4S — CID 166713114

IUPAC1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2)OC
InChIInChI=1S/C23H29FN6O4S/c1-6-15(10-20(26-4)33-5)18-12-16(24)11-17(14(2)3)21(18)28-23(31)29-35(25,32)19-13-27-30-8-7-9-34-22(19)30/h6,10-14H,4,7-9H2,1-3,5H3,(H3,25,28,29,31,32)/b15-6+,20-10+
InChIKeyBDONJUZSYVGESP-RRXLWRPUSA-N
MW504.59 g/mol
LogP4.45
Rot. Bonds7

About 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea (PubChem CID 166713114) has the molecular formula C23H29FN6O4S and a molecular weight of 504.59 g/mol. Its IUPAC name is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea
PubChem CID166713114
Molecular FormulaC23H29FN6O4S
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea
SMILESC=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2)OC
InChIInChI=1S/C23H29FN6O4S/c1-6-15(10-20(26-4)33-5)18-12-16(24)11-17(14(2)3)21(18)28-23(31)29-35(25,32)19-13-27-30-8-7-9-34-22(19)30/h6,10-14H,4,7-9H2,1-3,5H3,(H3,25,28,29,31,32)/b15-6+,20-10+
InChIKeyBDONJUZSYVGESP-RRXLWRPUSA-N
XLogP4.45
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea (CID 166713114) is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea is C=N/C(=C\C(=C/C)c1cc(F)cc(C(C)C)c1NC(=O)N=S(N)(=O)c1cnn2c1OCCC2)OC.
What is the InChIKey of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea?
The InChIKey is BDONJUZSYVGESP-RRXLWRPUSA-N. The full InChI is InChI=1S/C23H29FN6O4S/c1-6-15(10-20(26-4)33-5)18-12-16(24)11-17(14(2)3)21(18)28-23(31)29-35(25,32)19-13-27-30-8-7-9-34-22(19)30/h6,10-14H,4,7-9H2,1-3,5H3,(H3,25,28,29,31,32)/b15-6+,20-10+.
What are the key properties of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea?
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea has a molecular weight of 504.59 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2-[(1E,3E)-1-methoxy-1-(methylideneamino)penta-1,3-dien-3-yl]-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 166713114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).