1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

C21H21FN6O4S — CID 146611119

IUPAC1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESNS(=O)(=NC(=O)Nc1c(-c2ccncc2F)ccc2c1CCC2)c1cnn2c1OC[C@@H](O)C2
InChIInChI=1S/C21H21FN6O4S/c22-17-8-24-7-6-15(17)16-5-4-12-2-1-3-14(12)19(16)26-21(30)27-33(23,31)18-9-25-28-10-13(29)11-32-20(18)28/h4-9,13,29H,1-3,10-11H2,(H3,23,26,27,30,31)/t13-,33?/m0/s1
InChIKeySBGMHXPUSCTRRY-OHFQDIGNSA-N
MW472.50 g/mol
LogP2.26
Rot. Bonds3

About 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea

1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 146611119) has the molecular formula C21H21FN6O4S and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID146611119
Molecular FormulaC21H21FN6O4S
Molecular Weight472.50 g/mol
Exact Mass472.13
IUPAC Name1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
SMILESNS(=O)(=NC(=O)Nc1c(-c2ccncc2F)ccc2c1CCC2)c1cnn2c1OC[C@@H](O)C2
InChIInChI=1S/C21H21FN6O4S/c22-17-8-24-7-6-15(17)16-5-4-12-2-1-3-14(12)19(16)26-21(30)27-33(23,31)18-9-25-28-10-13(29)11-32-20(18)28/h4-9,13,29H,1-3,10-11H2,(H3,23,26,27,30,31)/t13-,33?/m0/s1
InChIKeySBGMHXPUSCTRRY-OHFQDIGNSA-N
XLogP2.26
TPSA144.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea (CID 146611119) is 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is NS(=O)(=NC(=O)Nc1c(-c2ccncc2F)ccc2c1CCC2)c1cnn2c1OC[C@@H](O)C2.
What is the InChIKey of 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is SBGMHXPUSCTRRY-OHFQDIGNSA-N. The full InChI is InChI=1S/C21H21FN6O4S/c22-17-8-24-7-6-15(17)16-5-4-12-2-1-3-14(12)19(16)26-21(30)27-33(23,31)18-9-25-28-10-13(29)11-32-20(18)28/h4-9,13,29H,1-3,10-11H2,(H3,23,26,27,30,31)/t13-,33?/m0/s1.
What are the key properties of 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea?
1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 472.50 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(6S)-6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-[5-(3-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 146611119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).