1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea

C90H121N27O13S4 — CID 157130925

About 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea

1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (PubChem CID 157130925) has the molecular formula C90H121N27O13S4 and a molecular weight of 1917.40 g/mol. Its IUPAC name is 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.

Molecular Properties

• Compound Name: 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
• PubChem CID: 157130925
• Molecular Formula: C90H121N27O13S4
• Molecular Weight: 1917.40 g/mol
• Exact Mass: 1915.85
• IUPAC Name: 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
• SMILES: [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(N(C)C)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(N)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(NC)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(NCCO)C2
• InChI: InChI=1S/C24H33N7O3S.C23H31N7O3S.C22H29N7O3S.C21H28N6O4S/c1-29(2)17-11-30(12-17)18-13-31-23(34-14-18)21(10-26-31)35(25,33)28-24(32)27-22-19-7-3-5-15(19)9-16-6-4-8-20(16)22;1-25-16-10-29(11-16)17-12-30-22(33-13-17)20(9-26-30)34(24,32)28-23(31)27-21-18-6-2-4-14(18)8-15-5-3-7-19(15)21;23-15-9-28(10-15)16-11-29-21(32-12-16)19(8-25-29)33(24,31)27-22(30)26-20-17-5-1-3-13(17)7-14-4-2-6-18(14)20;22-32(30,18-10-24-27-11-15(23-7-8-28)12-31-20(18)27)26-21(29)25-19-16-5-1-3-13(16)9-14-4-2-6-17(14)19/h9-10,17-18H,3-8,11-14H2,1-2H3,(H3,25,27,28,32,33);8-9,16-17,25H,2-7,10-13H2,1H3,(H3,24,27,28,31,32);7-8,15-16H,1-6,9-12,23H2,(H3,24,26,27,30,31);9-10,15,23,28H,1-8,11-12H2,(H3,22,25,26,29,30)
• InChIKey: AJBIWZAMIDYUHF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 519.67 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.40
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?

The IUPAC name of 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (CID 157130925) is 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.

What is the SMILES notation for 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?

The canonical SMILES for 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(N(C)C)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(N)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(NC)C1)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(NCCO)C2.

What is the InChIKey of 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?

The InChIKey is AJBIWZAMIDYUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O3S.C23H31N7O3S.C22H29N7O3S.C21H28N6O4S/c1-29(2)17-11-30(12-17)18-13-31-23(34-14-18)21(10-26-31)35(25,33)28-24(32)27-22-19-7-3-5-15(19)9-16-6-4-8-20(16)22;1-25-16-10-29(11-16)17-12-30-22(33-13-17)20(9-26-30)34(24,32)28-23(31)27-21-18-6-2-4-14(18)8-15-5-3-7-19(15)21;23-15-9-28(10-15)16-11-29-21(32-12-16)19(8-25-29)33(24,31)27-22(30)26-20-17-5-1-3-13(17)7-14-4-2-6-18(14)20;22-32(30,18-10-24-27-11-15(23-7-8-28)12-31-20(18)27)26-21(29)25-19-16-5-1-3-13(16)9-14-4-2-6-17(14)19/h9-10,17-18H,3-8,11-14H2,1-2H3,(H3,25,27,28,32,33);8-9,16-17,25H,2-7,10-13H2,1H3,(H3,24,27,28,31,32);7-8,15-16H,1-6,9-12,23H2,(H3,24,26,27,30,31);9-10,15,23,28H,1-8,11-12H2,(H3,22,25,26,29,30).

What are the key properties of 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?

1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea has a molecular weight of 1917.40 g/mol, XLogP of 6.43, 20 rotatable bonds, 16 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[[6-[3-(dimethylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(2-hydroxyethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-[3-(methylamino)azetidin-1-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is sourced from PubChem (CID 157130925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).