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

C107H139N31O18S5 — CID 158152412

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

bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 158152412) has the molecular formula C107H139N31O18S5 and a molecular weight of 2307.82 g/mol. Its IUPAC name is bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 158152412
• Molecular Formula: C107H139N31O18S5
• Molecular Weight: 2307.82 g/mol
• Exact Mass: 2305.95
• IUPAC Name: bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: CNCCO[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.CNCCO[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COC1CN([C@@H]2COc3c(S(=O)(=NC(=O)Nc4c5c(c(C)c6c4CCC6)CCC5)NC#N)cnn3C2)C1.N[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.N[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
• InChI: InChI=1S/C25H31N7O4S.2C22H30N6O4S.2C19H24N6O3S/c1-15-18-5-3-7-20(18)23(21-8-4-6-19(15)21)29-25(33)30-37(34,28-14-26)22-9-27-32-10-16(13-36-24(22)32)31-11-17(12-31)35-2;2*1-24-8-9-31-16-12-28-21(32-13-16)19(11-25-28)33(23,30)27-22(29)26-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20;2*20-13-9-25-18(28-10-13)16(8-22-25)29(21,27)24-19(26)23-17-14-5-1-3-11(14)7-12-4-2-6-15(12)17/h9,16-17H,3-8,10-13H2,1-2H3,(H2,28,29,30,33,34);2*10-11,16,24H,2-9,12-13H2,1H3,(H3,23,26,27,29,30);2*7-8,13H,1-6,9-10,20H2,(H3,21,23,24,26,27)/t16-,37?;2*16-,33?;2*13-,29?/m00000/s1
• InChIKey: FVGSYPGYZALOQT-WCCUMEKJSA-N
• XLogP: 8.91
• TPSA: 674.83 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2307.82
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 158152412) is bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CNCCO[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.CNCCO[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COC1CN([C@@H]2COc3c(S(=O)(=NC(=O)Nc4c5c(c(C)c6c4CCC6)CCC5)NC#N)cnn3C2)C1.N[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.N[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.

What is the InChIKey of bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is FVGSYPGYZALOQT-WCCUMEKJSA-N. The full InChI is InChI=1S/C25H31N7O4S.2C22H30N6O4S.2C19H24N6O3S/c1-15-18-5-3-7-20(18)23(21-8-4-6-19(15)21)29-25(33)30-37(34,28-14-26)22-9-27-32-10-16(13-36-24(22)32)31-11-17(12-31)35-2;2*1-24-8-9-31-16-12-28-21(32-13-16)19(11-25-28)33(23,30)27-22(29)26-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20;2*20-13-9-25-18(28-10-13)16(8-22-25)29(21,27)24-19(26)23-17-14-5-1-3-11(14)7-12-4-2-6-15(12)17/h9,16-17H,3-8,10-13H2,1-2H3,(H2,28,29,30,33,34);2*10-11,16,24H,2-9,12-13H2,1H3,(H3,23,26,27,29,30);2*7-8,13H,1-6,9-10,20H2,(H3,21,23,24,26,27)/t16-,37?;2*16-,33?;2*13-,29?/m00000/s1.

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

bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 2307.82 g/mol, XLogP of 8.91, 21 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[amino-[(6S)-6-amino-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);bis(1-[amino-[(6S)-6-[2-(methylamino)ethoxy]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea);1-[(cyanoamino)-[(6S)-6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 158152412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).