1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

C20H28FN5O3S — CID 146318039

IUPAC1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1
InChIInChI=1S/C20H28FN5O3S/c1-11(2)15-6-14(21)7-16(12(3)4)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(5)10-29-19(17)26/h6-8,11-13H,9-10H2,1-5H3,(H3,22,24,25,27,28)
InChIKeyJPFDRGNAHIVUAN-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.23
Rot. Bonds4

About 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea

1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 146318039) has the molecular formula C20H28FN5O3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
PubChem CID146318039
Molecular FormulaC20H28FN5O3S
Molecular Weight437.54 g/mol
Exact Mass437.19
IUPAC Name1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
SMILESCC1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1
InChIInChI=1S/C20H28FN5O3S/c1-11(2)15-6-14(21)7-16(12(3)4)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(5)10-29-19(17)26/h6-8,11-13H,9-10H2,1-5H3,(H3,22,24,25,27,28)
InChIKeyJPFDRGNAHIVUAN-UHFFFAOYSA-N
XLogP4.23
TPSA111.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea (CID 146318039) is 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is CC1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1.
What is the InChIKey of 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JPFDRGNAHIVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O3S/c1-11(2)15-6-14(21)7-16(12(3)4)18(15)24-20(27)25-30(22,28)17-8-23-26-9-13(5)10-29-19(17)26/h6-8,11-13H,9-10H2,1-5H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea?
1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 437.54 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 146318039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).