N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

C83H87F6N23O6+2 — CID 90936133

About N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (PubChem CID 90936133) has the molecular formula C83H87F6N23O6+2 and a molecular weight of 1616.75 g/mol. Its IUPAC name is N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• PubChem CID: 90936133
• Molecular Formula: C83H87F6N23O6+2
• Molecular Weight: 1616.75 g/mol
• Exact Mass: 1615.71
• IUPAC Name: N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C[n+]3cnc(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C[n+]4cnc(Nc5cc(C(=O)NCc6cccc(C(C)(C)C)c6)ccc5C)c5nc(N(C)CCN(C)C)ncc54)c4nc(N5CCOCC5)ncc43)c(Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C83H85F6N23O6/c1-49-14-15-51(75(113)90-40-50-12-11-13-56(34-50)81(2,3)4)35-61(49)100-73-70-65(42-92-78(104-70)108(8)27-24-106(5)6)111(47-96-73)45-55-19-17-53(77(115)99-58-21-23-68(117-10)60(39-58)83(87,88)89)37-63(55)102-74-71-66(43-93-80(105-71)110-30-32-118-33-31-110)112(48-97-74)44-54-18-16-52(76(114)98-57-20-22-67(116-9)59(38-57)82(84,85)86)36-62(54)101-72-69-64(94-46-95-72)41-91-79(103-69)109-28-25-107(7)26-29-109/h11-23,34-39,41-43,46-48H,24-33,40,44-45H2,1-10H3,(H4,90,94,95,98,99,101,113,114,115)/p+2
• InChIKey: RWQANMVWDPROJV-UHFFFAOYSA-P
• XLogP: 11.68
• TPSA: 303.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1616.75
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (CID 90936133) is N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C[n+]3cnc(Nc4cc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)ccc4C[n+]4cnc(Nc5cc(C(=O)NCc6cccc(C(C)(C)C)c6)ccc5C)c5nc(N(C)CCN(C)C)ncc54)c4nc(N5CCOCC5)ncc43)c(Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The InChIKey is RWQANMVWDPROJV-UHFFFAOYSA-P. The full InChI is InChI=1S/C83H85F6N23O6/c1-49-14-15-51(75(113)90-40-50-12-11-13-56(34-50)81(2,3)4)35-61(49)100-73-70-65(42-92-78(104-70)108(8)27-24-106(5)6)111(47-96-73)45-55-19-17-53(77(115)99-58-21-23-68(117-10)60(39-58)83(87,88)89)37-63(55)102-74-71-66(43-93-80(105-71)110-30-32-118-33-31-110)112(48-97-74)44-54-18-16-52(76(114)98-57-20-22-67(116-9)59(38-57)82(84,85)86)36-62(54)101-72-69-64(94-46-95-72)41-91-79(103-69)109-28-25-107(7)26-29-109/h11-23,34-39,41-43,46-48H,24-33,40,44-45H2,1-10H3,(H4,90,94,95,98,99,101,113,114,115)/p+2.

What are the key properties of N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide has a molecular weight of 1616.75 g/mol, XLogP of 11.68, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-tert-butylphenyl)methyl]-3-[[6-[2-(dimethylamino)ethyl-methylamino]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 90936133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).