2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 123191102

About 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 123191102) has the molecular formula C66H71BF6N18O3 and a molecular weight of 1289.22 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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: 123191102
• Molecular Formula: C66H71BF6N18O3
• Molecular Weight: 1289.22 g/mol
• Exact Mass: 1288.60
• IUPAC Name: 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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)n(B(F)F)c1/C=c1\cc/c(=C\CC(=O)N2CCN(C3CCN(Cc4ccc(Nc5ncc6c(n5)N(C)c5c(F)cccc5C(=O)N6C)cc4C(F)(F)F)CC3)CC2)[nH]1
• InChI: InChI=1S/C66H71BF6N18O3/c1-40-30-49(34-48-33-47(20-23-82(48)2)90-39-45(35-76-90)79-65-75-36-56-60(80-65)83(3)54-13-8-7-10-50(54)62(93)84(56)4)91(67(72)73)55(40)32-44-17-16-42(77-44)18-19-58(92)89-28-26-88(27-29-89)46-21-24-87(25-22-46)38-41-14-15-43(31-52(41)66(69,70)71)78-64-74-37-57-61(81-64)86(6)59-51(63(94)85(57)5)11-9-12-53(59)68/h7-18,30-32,35-37,39,46-48,77H,19-29,33-34,38H2,1-6H3,(H,74,78,81)(H,75,79,80)/b42-18+,44-32+
• InChIKey: YVVBXRJNMYOLLY-PRJQWQRJSA-N
• XLogP: 8.72
• TPSA: 191.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.22
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 123191102) is 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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)n(B(F)F)c1/C=c1\cc/c(=C\CC(=O)N2CCN(C3CCN(Cc4ccc(Nc5ncc6c(n5)N(C)c5c(F)cccc5C(=O)N6C)cc4C(F)(F)F)CC3)CC2)[nH]1.

What is the InChIKey of 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 YVVBXRJNMYOLLY-PRJQWQRJSA-N. The full InChI is InChI=1S/C66H71BF6N18O3/c1-40-30-49(34-48-33-47(20-23-82(48)2)90-39-45(35-76-90)79-65-75-36-56-60(80-65)83(3)54-13-8-7-10-50(54)62(93)84(56)4)91(67(72)73)55(40)32-44-17-16-42(77-44)18-19-58(92)89-28-26-88(27-29-89)46-21-24-87(25-22-46)38-41-14-15-43(31-52(41)66(69,70)71)78-64-74-37-57-61(81-64)86(6)59-51(63(94)85(57)5)11-9-12-53(59)68/h7-18,30-32,35-37,39,46-48,77H,19-29,33-34,38H2,1-6H3,(H,74,78,81)(H,75,79,80)/b42-18+,44-32+.

What are the key properties of 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 8.72, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[(3E)-3-[(5E)-5-[[1-difluoroboranyl-5-[[4-[4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]pyrazol-1-yl]-1-methylpiperidin-2-yl]methyl]-3-methylpyrrol-2-yl]methylidene]pyrrol-2-ylidene]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 123191102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).