1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea

C21H21FN6O4S — CID 165370406

IUPAC1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea
SMILESCOc1cc(-c2cc(F)c3c(c2NC(=O)N=S(N)(=O)c2cnn4c2OCCC4)CC3)ccn1
InChIInChI=1S/C21H21FN6O4S/c1-31-18-9-12(5-6-24-18)15-10-16(22)13-3-4-14(13)19(15)26-21(29)27-33(23,30)17-11-25-28-7-2-8-32-20(17)28/h5-6,9-11H,2-4,7-8H2,1H3,(H3,23,26,27,29,30)
InChIKeyNJTLCKKKRTYCRW-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.91
Rot. Bonds4

About 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea (PubChem CID 165370406) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 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-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea
PubChem CID165370406
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea
SMILESCOc1cc(-c2cc(F)c3c(c2NC(=O)N=S(N)(=O)c2cnn4c2OCCC4)CC3)ccn1
InChIInChI=1S/C21H21FN6O4S/c1-31-18-9-12(5-6-24-18)15-10-16(22)13-3-4-14(13)19(15)26-21(29)27-33(23,30)17-11-25-28-7-2-8-32-20(17)28/h5-6,9-11H,2-4,7-8H2,1H3,(H3,23,26,27,29,30)
InChIKeyNJTLCKKKRTYCRW-UHFFFAOYSA-N
XLogP2.91
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea with MolForge

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Related Compounds

1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-fluoro-6-(2-methoxy-4-pyridinyl)-2-methylphenyl]urea
CID 165370377
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-(2-methoxy-4-pyridinyl)-2-(trifluoromethyl)-4-pyridinyl]urea
CID 165369660
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(4S)-4-methyl-2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl]urea
CID 165369720
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(3S)-3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 156755512
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[8-(2H-tetrazol-5-ylmethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 166707817
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2R,5R)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369905
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[(2S,5S)-2-fluoro-5-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 165369617
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)urea
CID 146618549
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(5-ethyl-5-methyl-2,3,6,7-tetrahydro-1H-s-indacen-4-yl)urea
CID 165370476
1-[amino-oxo-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepin-3-yl)-λ6-sulfanylidene]-3-(1,2,3,6,7,8-hexahydro-as-indacen-4-yl)urea
CID 146611078
1-[amino-[6-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 165370006
1-[amino-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-yl)-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618510

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-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea?
The IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea (CID 165370406) is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]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-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea is COc1cc(-c2cc(F)c3c(c2NC(=O)N=S(N)(=O)c2cnn4c2OCCC4)CC3)ccn1.
What is the InChIKey of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea?
The InChIKey is NJTLCKKKRTYCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c1-31-18-9-12(5-6-24-18)15-10-16(22)13-3-4-14(13)19(15)26-21(29)27-33(23,30)17-11-25-28-7-2-8-32-20(17)28/h5-6,9-11H,2-4,7-8H2,1H3,(H3,23,26,27,29,30).
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-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea?
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea has a molecular weight of 472.50 g/mol, XLogP of 2.91, 4 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-[5-fluoro-3-(2-methoxy-4-pyridinyl)-2-bicyclo[4.2.0]octa-1,3,5-trienyl]urea is sourced from PubChem (CID 165370406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).