bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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)

C130H176F6N38O22S6 — CID 158061465

About bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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)

bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 158061465) has the molecular formula C130H176F6N38O22S6 and a molecular weight of 2929.47 g/mol. Its IUPAC name is bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 Name: bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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: 158061465
• Molecular Formula: C130H176F6N38O22S6
• Molecular Weight: 2929.47 g/mol
• Exact Mass: 2927.20
• IUPAC Name: bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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)
• SMILES: CN(C)[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.CN(C)[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](N2CC(OC)C2)C3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](N2CC(OC)C2)C3)c(C(C)C)n1.NS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2.NS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2
• InChI: InChI=1S/2C23H35N7O5S.2C21H26F2N6O3S.2C21H27FN6O3S/c2*1-13(2)17-7-19(34-6)26-20(14(3)4)21(17)27-23(31)28-36(24,32)18-8-25-30-9-15(12-35-22(18)30)29-10-16(11-29)33-5;2*22-7-8-25-12-10-29-20(32-11-12)17(9-26-29)33(24,31)28-21(30)27-19-15-5-1-3-13(15)18(23)14-4-2-6-16(14)19;2*1-27(2)12-10-28-20(31-11-12)17(9-24-28)32(23,30)26-21(29)25-19-15-7-3-5-13(15)18(22)14-6-4-8-16(14)19/h2*7-8,13-16H,9-12H2,1-6H3,(H3,24,27,28,31,32);2*9,12,25H,1-8,10-11H2,(H3,24,27,28,30,31);2*9,12H,3-8,10-11H2,1-2H3,(H3,23,25,26,29,30)/t2*15-,36?;2*12-,33?;2*12-,32?/m000000/s1
• InChIKey: FKRYPYVSXJNTIS-SPZZWGEBSA-N
• XLogP: 14.13
• TPSA: 769.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2929.47
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 158061465) is bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 CN(C)[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.CN(C)[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](N2CC(OC)C2)C3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](N2CC(OC)C2)C3)c(C(C)C)n1.NS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2.NS(=O)(=NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OC[C@@H](NCCF)C2.

What is the InChIKey of bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 FKRYPYVSXJNTIS-SPZZWGEBSA-N. The full InChI is InChI=1S/2C23H35N7O5S.2C21H26F2N6O3S.2C21H27FN6O3S/c2*1-13(2)17-7-19(34-6)26-20(14(3)4)21(17)27-23(31)28-36(24,32)18-8-25-30-9-15(12-35-22(18)30)29-10-16(11-29)33-5;2*22-7-8-25-12-10-29-20(32-11-12)17(9-26-29)33(24,31)28-21(30)27-19-15-5-1-3-13(15)18(23)14-4-2-6-16(14)19;2*1-27(2)12-10-28-20(31-11-12)17(9-24-28)32(23,30)26-21(29)25-19-15-7-3-5-13(15)18(22)14-6-4-8-16(14)19/h2*7-8,13-16H,9-12H2,1-6H3,(H3,24,27,28,31,32);2*9,12,25H,1-8,10-11H2,(H3,24,27,28,30,31);2*9,12H,3-8,10-11H2,1-2H3,(H3,23,25,26,29,30)/t2*15-,36?;2*12-,33?;2*12-,32?/m000000/s1.

What are the key properties of bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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)?

bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 2929.47 g/mol, XLogP of 14.13, 30 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[amino-[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(2-fluoroethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-(3-methoxyazetidin-1-yl)-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 158061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).