4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C65H73F6N18O2+ — CID 91077164

About 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 91077164) has the molecular formula C65H73F6N18O2+ and a molecular weight of 1252.41 g/mol. Its IUPAC name is 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 91077164
• Molecular Formula: C65H73F6N18O2+
• Molecular Weight: 1252.41 g/mol
• Exact Mass: 1251.61
• IUPAC Name: 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cc(N4CCN(CC(C)C)CC4)cc(C(F)(F)F)c3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCCC3)nc12
• InChI: InChI=1S/C65H72F6N18O2/c1-40(2)36-83-18-20-85(21-19-83)50-30-46(64(66,67)68)28-48(32-50)78-61(91)44-12-13-45(53(27-44)80-58-56-54(74-38-75-58)34-72-62(81-56)87-14-6-7-15-87)37-89-39-76-59(57-55(89)35-73-63(82-57)88-16-8-9-17-88)79-52-26-43(11-10-42(52)5)60(90)77-49-29-47(65(69,70)71)31-51(33-49)86-24-22-84(23-25-86)41(3)4/h10-13,26-35,38-41H,6-9,14-25,36-37H2,1-5H3,(H3,74,75,77,78,80,90,91)/p+1
• InChIKey: BGBVRZZVRJNUKZ-UHFFFAOYSA-O
• XLogP: 10.94
• TPSA: 195.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.41
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 91077164) is 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C(C)C)CC3)cc(C(F)(F)F)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cc(N4CCN(CC(C)C)CC4)cc(C(F)(F)F)c3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCCC3)nc12.

What is the InChIKey of 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is BGBVRZZVRJNUKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H72F6N18O2/c1-40(2)36-83-18-20-85(21-19-83)50-30-46(64(66,67)68)28-48(32-50)78-61(91)44-12-13-45(53(27-44)80-58-56-54(74-38-75-58)34-72-62(81-56)87-14-6-7-15-87)37-89-39-76-59(57-55(89)35-73-63(82-57)88-16-8-9-17-88)79-52-26-43(11-10-42(52)5)60(90)77-49-29-47(65(69,70)71)31-51(33-49)86-24-22-84(23-25-86)41(3)4/h10-13,26-35,38-41H,6-9,14-25,36-37H2,1-5H3,(H3,74,75,77,78,80,90,91)/p+1.

What are the key properties of 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1252.41 g/mol, XLogP of 10.94, 17 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[1-[[4-[[3-[4-(2-methylpropyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91077164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).