(6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane

C71H95BrCl2N18O12S6 — CID 159541865

About (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane

(6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane (PubChem CID 159541865) has the molecular formula C71H95BrCl2N18O12S6 and a molecular weight of 1735.87 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane.

Molecular Properties

• Compound Name: (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane
• PubChem CID: 159541865
• Molecular Formula: C71H95BrCl2N18O12S6
• Molecular Weight: 1735.87 g/mol
• Exact Mass: 1732.43
• IUPAC Name: (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane
• SMILES: CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4[C@@H](C)COC[C@@H]4C)cn3)c(=O)n(C)n2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.C[C@H]1COC[C@H](C)N1C(=O)c1ccc(N)nc1.C[C@H]1COC[C@H](C)N1C(=O)c1ccc(Nc2cc(Cl)nn(C)c2=O)nc1.Cn1nc(Cl)cc(Br)c1=O.S.S.S.S.S.S
• InChI: InChI=1S/C37H42N8O6.C17H20ClN5O3.C12H17N3O2.C5H4BrClN2O.6H2S/c1-21-18-50-19-22(2)45(21)34(47)24-7-8-32(39-17-24)40-29-14-28(41-42(6)35(29)48)26-9-10-38-33(27(26)20-51-23(3)46)44-12-11-43-30(36(44)49)13-25-15-37(4,5)16-31(25)43;1-10-8-26-9-11(2)23(10)16(24)12-4-5-15(19-7-12)20-13-6-14(18)21-22(3)17(13)25;1-8-6-17-7-9(2)15(8)12(16)10-3-4-11(13)14-5-10;1-9-5(10)3(6)2-4(7)8-9;;;;;;/h7-10,13-14,17,21-22H,11-12,15-16,18-20H2,1-6H3,(H,39,40);4-7,10-11H,8-9H2,1-3H3,(H,19,20);3-5,8-9H,6-7H2,1-2H3,(H2,13,14);2H,1H3;6*1H2/t21-,22-;10-,11-;8-,9-;;;;;;;/m000......./s1
• InChIKey: MEHVSVDIUWKITQ-FVBXDGSLSA-N
• XLogP: 8.49
• TPSA: 346.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.87
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane?

The IUPAC name of (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane (CID 159541865) is (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane.

What is the SMILES notation for (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane?

The canonical SMILES for (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane is CC(=O)OCc1c(-c2cc(Nc3ccc(C(=O)N4[C@@H](C)COC[C@@H]4C)cn3)c(=O)n(C)n2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.C[C@H]1COC[C@H](C)N1C(=O)c1ccc(N)nc1.C[C@H]1COC[C@H](C)N1C(=O)c1ccc(Nc2cc(Cl)nn(C)c2=O)nc1.Cn1nc(Cl)cc(Br)c1=O.S.S.S.S.S.S.

What is the InChIKey of (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane?

The InChIKey is MEHVSVDIUWKITQ-FVBXDGSLSA-N. The full InChI is InChI=1S/C37H42N8O6.C17H20ClN5O3.C12H17N3O2.C5H4BrClN2O.6H2S/c1-21-18-50-19-22(2)45(21)34(47)24-7-8-32(39-17-24)40-29-14-28(41-42(6)35(29)48)26-9-10-38-33(27(26)20-51-23(3)46)44-12-11-43-30(36(44)49)13-25-15-37(4,5)16-31(25)43;1-10-8-26-9-11(2)23(10)16(24)12-4-5-15(19-7-12)20-13-6-14(18)21-22(3)17(13)25;1-8-6-17-7-9(2)15(8)12(16)10-3-4-11(13)14-5-10;1-9-5(10)3(6)2-4(7)8-9;;;;;;/h7-10,13-14,17,21-22H,11-12,15-16,18-20H2,1-6H3,(H,39,40);4-7,10-11H,8-9H2,1-3H3,(H,19,20);3-5,8-9H,6-7H2,1-2H3,(H2,13,14);2H,1H3;6*1H2/t21-,22-;10-,11-;8-,9-;;;;;;;/m000......./s1.

What are the key properties of (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane?

(6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane has a molecular weight of 1735.87 g/mol, XLogP of 8.49, 11 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (6-amino-3-pyridinyl)-[(3S,5S)-3,5-dimethylmorpholin-4-yl]methanone;4-bromo-6-chloro-2-methylpyridazin-3-one;6-chloro-4-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-2-methylpyridazin-3-one;[4-[5-[[5-[(3S,5S)-3,5-dimethylmorpholine-4-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-pyridinyl]methyl acetate;sulfane is sourced from PubChem (CID 159541865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).