[6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane

C60H66ClN15O6S3 — CID 139494301

About [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane

[6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane (PubChem CID 139494301) has the molecular formula C60H66ClN15O6S3 and a molecular weight of 1224.94 g/mol. Its IUPAC name is [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane
• PubChem CID: 139494301
• Molecular Formula: C60H66ClN15O6S3
• Molecular Weight: 1224.94 g/mol
• Exact Mass: 1223.42
• IUPAC Name: [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane
• SMILES: C[C@@H]1COCCN1c1cc(N=S2(=O)CC(C3CN(c4cc(N=S5(=O)CCC(CS(C)(=O)=Nc6cc(N7CCOC[C@H]7C)cc(-c7cc(Cl)nc8[nH]ccc78)n6)C5)nc(-c5ccnc6[nH]ccc56)c4)[C@H](C)CO3)C2)nc(-c2ccnc3[nH]ccc23)c1
• InChI: InChI=1S/C60H66ClN15O6S3/c1-36-29-80-18-16-74(36)41-21-50(44-5-11-62-58-46(44)7-13-64-58)68-57(25-41)73-85(79)34-40(35-85)53-28-76(38(3)31-82-53)43-23-51(45-6-12-63-59-47(45)8-14-65-59)67-56(26-43)72-84(78)20-10-39(33-84)32-83(4,77)71-55-24-42(75-17-19-81-30-37(75)2)22-52(69-55)49-27-54(61)70-60-48(49)9-15-66-60/h5-9,11-15,21-27,36-40,53H,10,16-20,28-35H2,1-4H3,(H,62,64)(H,63,65)(H,66,70)/t36-,37-,38-,39?,40?,53?,83?,84?,85?/m1/s1
• InChIKey: PNYCDWOWPXLTGN-UGMFOBLCSA-N
• XLogP: 10.18
• TPSA: 250.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.94
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane?

The IUPAC name of [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane (CID 139494301) is [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane.

What is the SMILES notation for [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane?

The canonical SMILES for [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S2(=O)CC(C3CN(c4cc(N=S5(=O)CCC(CS(C)(=O)=Nc6cc(N7CCOC[C@H]7C)cc(-c7cc(Cl)nc8[nH]ccc78)n6)C5)nc(-c5ccnc6[nH]ccc56)c4)[C@H](C)CO3)C2)nc(-c2ccnc3[nH]ccc23)c1.

What is the InChIKey of [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane?

The InChIKey is PNYCDWOWPXLTGN-UGMFOBLCSA-N. The full InChI is InChI=1S/C60H66ClN15O6S3/c1-36-29-80-18-16-74(36)41-21-50(44-5-11-62-58-46(44)7-13-64-58)68-57(25-41)73-85(79)34-40(35-85)53-28-76(38(3)31-82-53)43-23-51(45-6-12-63-59-47(45)8-14-65-59)67-56(26-43)72-84(78)20-10-39(33-84)32-83(4,77)71-55-24-42(75-17-19-81-30-37(75)2)22-52(69-55)49-27-54(61)70-60-48(49)9-15-66-60/h5-9,11-15,21-27,36-40,53H,10,16-20,28-35H2,1-4H3,(H,62,64)(H,63,65)(H,66,70)/t36-,37-,38-,39?,40?,53?,83?,84?,85?/m1/s1.

What are the key properties of [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane?

[6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane has a molecular weight of 1224.94 g/mol, XLogP of 10.18, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-methyl-[[1-[[4-[(5R)-5-methyl-2-[1-[[4-[(3R)-3-methylmorpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothietan-3-yl]morpholin-4-yl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]imino]-1-oxothiolan-3-yl]methyl]-oxo-λ6-sulfane is sourced from PubChem (CID 139494301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).