1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C21H23FN8O4S — CID 146618184

IUPAC1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(F)ncnc1-c1cnc2c(c1NC(=O)N=S(N)(=O)c1cc3n(n1)CC(O)CO3)CCC2
InChIInChI=1S/C21H23FN8O4S/c1-2-12-18(25-10-26-20(12)22)14-7-24-15-5-3-4-13(15)19(14)27-21(32)29-35(23,33)16-6-17-30(28-16)8-11(31)9-34-17/h6-7,10-11,31H,2-5,8-9H2,1H3,(H3,23,24,27,29,32,33)
InChIKeyUETNCWZZAUKQRL-UHFFFAOYSA-N
MW502.53 g/mol
LogP1.61
Rot. Bonds4

About 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618184) has the molecular formula C21H23FN8O4S and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618184
Molecular FormulaC21H23FN8O4S
Molecular Weight502.53 g/mol
Exact Mass502.15
IUPAC Name1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(F)ncnc1-c1cnc2c(c1NC(=O)N=S(N)(=O)c1cc3n(n1)CC(O)CO3)CCC2
InChIInChI=1S/C21H23FN8O4S/c1-2-12-18(25-10-26-20(12)22)14-7-24-15-5-3-4-13(15)19(14)27-21(32)29-35(23,33)16-6-17-30(28-16)8-11(31)9-34-17/h6-7,10-11,31H,2-5,8-9H2,1H3,(H3,23,24,27,29,32,33)
InChIKeyUETNCWZZAUKQRL-UHFFFAOYSA-N
XLogP1.61
TPSA170.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618184) is 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CCc1c(F)ncnc1-c1cnc2c(c1NC(=O)N=S(N)(=O)c1cc3n(n1)CC(O)CO3)CCC2.
What is the InChIKey of 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is UETNCWZZAUKQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O4S/c1-2-12-18(25-10-26-20(12)22)14-7-24-15-5-3-4-13(15)19(14)27-21(32)29-35(23,33)16-6-17-30(28-16)8-11(31)9-34-17/h6-7,10-11,31H,2-5,8-9H2,1H3,(H3,23,24,27,29,32,33).
What are the key properties of 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 502.53 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)-oxo-λ6-sulfanylidene]-3-[3-(5-ethyl-6-fluoropyrimidin-4-yl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).