3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide

C84H83F9N22O9+2 — CID 90990081

About 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide

3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide (PubChem CID 90990081) has the molecular formula C84H83F9N22O9+2 and a molecular weight of 1715.71 g/mol. Its IUPAC name is 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide
• PubChem CID: 90990081
• Molecular Formula: C84H83F9N22O9+2
• Molecular Weight: 1715.71 g/mol
• Exact Mass: 1714.66
• IUPAC Name: 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide
• SMILES: COCCN1CCN(c2ncc3c(n2)c(N(C)c2cc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)ccc2C)nc[n+]3-c2cc(C(=O)Nc3ccc(OC)c(C(F)(F)F)c3)cc(N(C)c3nc[n+](Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4N(C)c4ncnc5cnc(N6CCOCC6)nc45)c4cnc(NC5CCOC5)nc34)c2C)CC1
• InChI: InChI=1S/C84H81F9N22O9/c1-47-10-11-49(76(116)101-53-14-17-67(120-7)57(36-53)82(85,86)87)32-61(47)108(3)75-72-66(41-96-81(107-72)112-23-21-111(22-24-112)25-29-119-6)115(46-100-75)63-35-52(78(118)103-55-16-19-69(122-9)59(38-55)84(91,92)93)34-62(48(63)2)109(4)74-71-65(40-94-79(105-71)104-56-20-28-124-43-56)114(45-99-74)42-51-13-12-50(77(117)102-54-15-18-68(121-8)58(37-54)83(88,89)90)33-64(51)110(5)73-70-60(97-44-98-73)39-95-80(106-70)113-26-30-123-31-27-113/h10-19,32-41,44-46,56H,20-31,42-43H2,1-9H3,(H2-2,94,101,102,103,104,105,116,117,118)/p+2
• InChIKey: TVDGPBXOUQZOAF-UHFFFAOYSA-P
• XLogP: 12.27
• TPSA: 310.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.71
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide?

The IUPAC name of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide (CID 90990081) is 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide.

What is the SMILES notation for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide?

The canonical SMILES for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide is COCCN1CCN(c2ncc3c(n2)c(N(C)c2cc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)ccc2C)nc[n+]3-c2cc(C(=O)Nc3ccc(OC)c(C(F)(F)F)c3)cc(N(C)c3nc[n+](Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4N(C)c4ncnc5cnc(N6CCOCC6)nc45)c4cnc(NC5CCOC5)nc34)c2C)CC1.

What is the InChIKey of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide?

The InChIKey is TVDGPBXOUQZOAF-UHFFFAOYSA-P. The full InChI is InChI=1S/C84H81F9N22O9/c1-47-10-11-49(76(116)101-53-14-17-67(120-7)57(36-53)82(85,86)87)32-61(47)108(3)75-72-66(41-96-81(107-72)112-23-21-111(22-24-112)25-29-119-6)115(46-100-75)63-35-52(78(118)103-55-16-19-69(122-9)59(38-55)84(91,92)93)34-62(48(63)2)109(4)74-71-65(40-94-79(105-71)104-56-20-28-124-43-56)114(45-99-74)42-51-13-12-50(77(117)102-54-15-18-68(121-8)58(37-54)83(88,89)90)33-64(51)110(5)73-70-60(97-44-98-73)39-95-80(106-70)113-26-30-123-31-27-113/h10-19,32-41,44-46,56H,20-31,42-43H2,1-9H3,(H2-2,94,101,102,103,104,105,116,117,118)/p+2.

What are the key properties of 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide?

3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide has a molecular weight of 1715.71 g/mol, XLogP of 12.27, 25 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-[5-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-N,2-dimethylanilino]pyrimido[5,4-d]pyrimidin-1-ium-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-5-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[methyl-(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]-methylamino]-4-methylbenzamide is sourced from PubChem (CID 90990081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).