bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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)

C74H114N26O14S4 — CID 157422751

About bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 157422751) has the molecular formula C74H114N26O14S4 and a molecular weight of 1720.16 g/mol. Its IUPAC name is bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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: 157422751
• Molecular Formula: C74H114N26O14S4
• Molecular Weight: 1720.16 g/mol
• Exact Mass: 1718.79
• IUPAC Name: bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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: CCn1nc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c1C(C)C.CCn1nc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c1C(C)C.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1
• InChI: InChI=1S/2C19H28N6O4S.2C18H29N7O3S/c2*1-11(2)13-9-15(28-5)22-16(12(3)4)17(13)23-19(26)24-30(20,27)14-10-21-25-7-6-8-29-18(14)25;2*1-6-24-16(12(4)5)15(14(22-24)11(2)3)21-18(26)23-29(19,27)13-10-20-25-8-7-9-28-17(13)25/h2*9-12H,6-8H2,1-5H3,(H3,20,23,24,26,27);2*10-12H,6-9H2,1-5H3,(H3,19,21,23,26,27)
• InChIKey: BPPHAYCPFPZEHU-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 526.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1720.16
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 157422751) is bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 CCn1nc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c1C(C)C.CCn1nc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c1C(C)C.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OCCC3)c(C(C)C)n1.

What is the InChIKey of bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 BPPHAYCPFPZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H28N6O4S.2C18H29N7O3S/c2*1-11(2)13-9-15(28-5)22-16(12(3)4)17(13)23-19(26)24-30(20,27)14-10-21-25-7-6-8-29-18(14)25;2*1-6-24-16(12(4)5)15(14(22-24)11(2)3)21-18(26)23-29(19,27)13-10-20-25-8-7-9-28-17(13)25/h2*9-12H,6-8H2,1-5H3,(H3,20,23,24,26,27);2*10-12H,6-9H2,1-5H3,(H3,19,21,23,26,27).

What are the key properties of bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 1720.16 g/mol, XLogP of 12.62, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[1-ethyl-3,5-di(propan-2-yl)pyrazol-4-yl]urea);bis(1-[amino-(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 157422751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).