3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C59H56F7N18O4+ — CID 91804847

About 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 91804847) has the molecular formula C59H56F7N18O4+ and a molecular weight of 1214.20 g/mol. Its IUPAC name is 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 91804847
• Molecular Formula: C59H56F7N18O4+
• Molecular Weight: 1214.20 g/mol
• Exact Mass: 1213.46
• IUPAC Name: 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc[n+](Cc5ccc(C(=O)Nc6cc(N7CCN(C)CC7)c(F)c(C(F)(F)F)c6)cc5Nc5ncnc6cnc(NC7CCOC7)nc56)c5cnc(NC6CCOC6)nc45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C59H55F7N18O4/c1-32-4-5-34(54(85)73-40-18-37(58(61,62)63)19-42(20-40)83-25-33(2)71-30-83)16-44(32)77-53-51-48(24-68-57(80-51)76-39-9-15-88-28-39)84(31-72-53)26-36-7-6-35(17-45(36)78-52-50-46(69-29-70-52)23-67-56(79-50)75-38-8-14-87-27-38)55(86)74-41-21-43(59(64,65)66)49(60)47(22-41)82-12-10-81(3)11-13-82/h4-7,16-25,29-31,38-39H,8-15,26-28H2,1-3H3,(H5,67,68,69,70,73,74,75,76,77,78,79,80,85,86)/p+1
• InChIKey: LLIUGPUUOKXTCC-UHFFFAOYSA-O
• XLogP: 9.22
• TPSA: 243.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1214.20
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 91804847) is 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nc[n+](Cc5ccc(C(=O)Nc6cc(N7CCN(C)CC7)c(F)c(C(F)(F)F)c6)cc5Nc5ncnc6cnc(NC7CCOC7)nc56)c5cnc(NC6CCOC6)nc45)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LLIUGPUUOKXTCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H55F7N18O4/c1-32-4-5-34(54(85)73-40-18-37(58(61,62)63)19-42(20-40)83-25-33(2)71-30-83)16-44(32)77-53-51-48(24-68-57(80-51)76-39-9-15-88-28-39)84(31-72-53)26-36-7-6-35(17-45(36)78-52-50-46(69-29-70-52)23-67-56(79-50)75-38-8-14-87-27-38)55(86)74-41-21-43(59(64,65)66)49(60)47(22-41)82-12-10-81(3)11-13-82/h4-7,16-25,29-31,38-39H,8-15,26-28H2,1-3H3,(H5,67,68,69,70,73,74,75,76,77,78,79,80,85,86)/p+1.

What are the key properties of 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?

3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1214.20 g/mol, XLogP of 9.22, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(oxolan-3-ylamino)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 91804847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).