1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C19H24N6O3S — CID 146611267

IUPAC1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3O)CCC2)c1cnn2c1NCCC2
InChIInChI=1S/C19H24N6O3S/c20-29(28,16-10-22-25-8-2-7-21-18(16)25)24-19(27)23-17-12-4-1-3-11(12)9-14-13(17)5-6-15(14)26/h9-10,15,21,26H,1-8H2,(H3,20,23,24,27,28)
InChIKeyQYVXQTHIJMZEOS-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.10
Rot. Bonds2

About 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146611267) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146611267
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3O)CCC2)c1cnn2c1NCCC2
InChIInChI=1S/C19H24N6O3S/c20-29(28,16-10-22-25-8-2-7-21-18(16)25)24-19(27)23-17-12-4-1-3-11(12)9-14-13(17)5-6-15(14)26/h9-10,15,21,26H,1-8H2,(H3,20,23,24,27,28)
InChIKeyQYVXQTHIJMZEOS-UHFFFAOYSA-N
XLogP2.10
TPSA134.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146611267) is 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3O)CCC2)c1cnn2c1NCCC2.
What is the InChIKey of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is QYVXQTHIJMZEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c20-29(28,16-10-22-25-8-2-7-21-18(16)25)24-19(27)23-17-12-4-1-3-11(12)9-14-13(17)5-6-15(14)26/h9-10,15,21,26H,1-8H2,(H3,20,23,24,27,28).
What are the key properties of 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 416.51 g/mol, XLogP of 2.10, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)-λ6-sulfanylidene]-3-(1-hydroxy-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146611267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).