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

C19H28N6O4S — CID 148577442

IUPAC1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCOc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1
InChIInChI=1S/C19H28N6O4S/c1-11(2)13-9-15(28-5)22-16(12(3)4)17(13)23-19(26)24-30(20,27)14-10-21-25-7-6-8-29-18(14)25/h9-12H,6-8H2,1-5H3,(H3,20,23,24,26,27)
InChIKeyMYBNSBWWEBZUQV-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.25
Rot. Bonds5

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

1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea (PubChem CID 148577442) has the molecular formula C19H28N6O4S and a molecular weight of 436.54 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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea
PubChem CID148577442
Molecular FormulaC19H28N6O4S
Molecular Weight436.54 g/mol
Exact Mass436.19
IUPAC Name1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea
SMILESCOc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1
InChIInChI=1S/C19H28N6O4S/c1-11(2)13-9-15(28-5)22-16(12(3)4)17(13)23-19(26)24-30(20,27)14-10-21-25-7-6-8-29-18(14)25/h9-12H,6-8H2,1-5H3,(H3,20,23,24,26,27)
InChIKeyMYBNSBWWEBZUQV-UHFFFAOYSA-N
XLogP3.25
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.25
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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)pyridin-3-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146312337
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
CID 146802208
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[2,4-di(propan-2-yl)-6-(trifluoromethoxy)-3-pyridinyl]urea
CID 156636386
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[4-(2-methoxy-4-pyridinyl)-2-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
CID 156636409
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
CID 156636410
1-[(6,6-Dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
CID 156636413
1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]urea
CID 156636436
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-lambda6-sulfanylidene]-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea
CID 156755485
CID 159007960
CID 159007960
1-[2,4-di(propan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 159056876
1-[6-cyclopropyloxy-2,4-di(propan-2-yl)-3-pyridinyl]-3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)urea;1-[6-(1,1-difluoroethyl)-2,4-di(propan-2-yl)-3-pyridinyl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 159284413
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfanyl)-3-[2-(2-methoxy-4-pyridinyl)-4-propan-2-yl-6-(trifluoromethyl)-3-pyridinyl]urea
CID 159948520

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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea (CID 148577442) is 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea is COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.
What is the InChIKey of 1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea?
The InChIKey is MYBNSBWWEBZUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O4S/c1-11(2)13-9-15(28-5)22-16(12(3)4)17(13)23-19(26)24-30(20,27)14-10-21-25-7-6-8-29-18(14)25/h9-12H,6-8H2,1-5H3,(H3,20,23,24,26,27).
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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea?
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea has a molecular weight of 436.54 g/mol, XLogP of 3.25, 5 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-[6-methoxy-2,4-di(propan-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 148577442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).