2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C66H71BF6N18O3 — CID 144712590

About 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 144712590) has the molecular formula C66H71BF6N18O3 and a molecular weight of 1289.22 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• PubChem CID: 144712590
• Molecular Formula: C66H71BF6N18O3
• Molecular Weight: 1289.22 g/mol
• Exact Mass: 1288.60
• IUPAC Name: 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
• SMILES: Cc1cc(CC2CC(n3cc(Nc4ncc5c(n4)N(C)c4ccccc4C(=O)N5C)cn3)CCN2C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C66H71BF6N18O3/c1-40-30-49(33-48-32-46(20-23-81(48)2)89-39-43(35-76-89)78-65-75-36-56-60(79-65)82(3)54-13-8-7-10-50(54)62(93)83(56)4)91-55(40)34-47-17-16-45(90(47)67(91,72)73)18-19-58(92)88-28-26-87(27-29-88)44-21-24-86(25-22-44)38-41-14-15-42(31-52(41)66(69,70)71)77-64-74-37-57-61(80-64)85(6)59-51(63(94)84(57)5)11-9-12-53(59)68/h7-17,30-31,34-37,39,44,46,48H,18-29,32-33,38H2,1-6H3,(H,74,77,80)(H,75,78,79)
• InChIKey: HRRYUDIAICQLCX-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 178.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.22
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The IUPAC name of 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 144712590) is 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The canonical SMILES for 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is Cc1cc(CC2CC(n3cc(Nc4ncc5c(n4)N(C)c4ccccc4C(=O)N5C)cn3)CCN2C)n2c1C=C1C=CC(CCC(=O)N3CCN(C4CCN(Cc5ccc(Nc6ncc7c(n6)N(C)c6c(F)cccc6C(=O)N7C)cc5C(F)(F)F)CC4)CC3)=[N+]1[B-]2(F)F.

What is the InChIKey of 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

The InChIKey is HRRYUDIAICQLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H71BF6N18O3/c1-40-30-49(33-48-32-46(20-23-81(48)2)89-39-43(35-76-89)78-65-75-36-56-60(79-65)82(3)54-13-8-7-10-50(54)62(93)83(56)4)91-55(40)34-47-17-16-45(90(47)67(91,72)73)18-19-58(92)88-28-26-87(27-29-88)44-21-24-86(25-22-44)38-41-14-15-42(31-52(41)66(69,70)71)77-64-74-37-57-61(80-64)85(6)59-51(63(94)84(57)5)11-9-12-53(59)68/h7-17,30-31,34-37,39,44,46,48H,18-29,32-33,38H2,1-6H3,(H,74,77,80)(H,75,78,79).

What are the key properties of 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?

2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 1289.22 g/mol, XLogP of 10.00, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[3-[12-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-2,2-difluoro-10-methyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]propanoyl]piperazin-1-yl]piperidin-1-yl]methyl]-3-(trifluoromethyl)anilino]-10-fluoro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 144712590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).