bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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) — IUPAC name, SMILES, InChIKey & properties

Name: bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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 159747606) has the molecular formula C124H182N38O26S6 and a molecular weight of 2813.46 g/mol. Its IUPAC name is bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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	159747606
Molecular Formula	C124H182N38O26S6
Molecular Weight	2813.46 g/mol
Exact Mass	2811.24
IUPAC Name	bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(OC)nc3C(C)C)cnn2C1.CN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(OC)nc3C(C)C)cnn2C1.COCCN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COCCN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](OC)C3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](OC)C3)c(C(C)C)n1
InChI	InChI=1S/2C22H30N6O4S.2C20H31N7O4S.2C20H30N6O5S/c21-31-9-8-24-16-12-28-21(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;21-11(2)14-7-16(30-6)24-17(12(3)4)18(14)25-20(28)26-32(21,29)15-8-23-27-9-13(22-5)10-31-19(15)27;21-11(2)14-7-16(30-6)23-17(12(3)4)18(14)24-20(27)25-32(21,28)15-8-22-26-9-13(29-5)10-31-19(15)26/h210-11,16,24H,2-9,12-13H2,1H3,(H3,23,26,27,29,30);27-8,11-13,22H,9-10H2,1-6H3,(H3,21,25,26,28,29);27-8,11-13H,9-10H2,1-6H3,(H3,21,24,25,27,28)/t216-,33?;413-,32?/m000000/s1
InChIKey	NDFWAHKGCFXQKD-QSYALLGFSA-N
XLogP	14.22
TPSA	843.12 Å²
H-Bond Donors	16
H-Bond Acceptors	46
Rotatable Bonds	36
Heavy Atoms	194
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2813.46
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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 159747606) is bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(OC)nc3C(C)C)cnn2C1.CN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c(C(C)C)cc(OC)nc3C(C)C)cnn2C1.COCCN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COCCN[C@@H]1COc2c(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](OC)C3)c(C(C)C)n1.COc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnn3c2OC[C@@H](OC)C3)c(C(C)C)n1.

What is the InChIKey of bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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 NDFWAHKGCFXQKD-QSYALLGFSA-N. The full InChI is InChI=1S/2C22H30N6O4S.2C20H31N7O4S.2C20H30N6O5S/c2*1-31-9-8-24-16-12-28-21(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*1-11(2)14-7-16(30-6)24-17(12(3)4)18(14)25-20(28)26-32(21,29)15-8-23-27-9-13(22-5)10-31-19(15)27;2*1-11(2)14-7-16(30-6)23-17(12(3)4)18(14)24-20(27)25-32(21,28)15-8-22-26-9-13(29-5)10-31-19(15)26/h2*10-11,16,24H,2-9,12-13H2,1H3,(H3,23,26,27,29,30);2*7-8,11-13,22H,9-10H2,1-6H3,(H3,21,25,26,28,29);2*7-8,11-13H,9-10H2,1-6H3,(H3,21,24,25,27,28)/t2*16-,33?;4*13-,32?/m000000/s1.

What are the key properties of bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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)?

Where does this data come from?

All data for bis(1-[amino-[(6S)-6-methoxy-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-(2-methoxyethylamino)-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-(methylamino)-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 159747606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).