3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C62H73F4N20O2+ — CID 91149314

About 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 91149314) has the molecular formula C62H73F4N20O2+ and a molecular weight of 1206.40 g/mol. Its IUPAC name is 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 91149314
• Molecular Formula: C62H73F4N20O2+
• Molecular Weight: 1206.40 g/mol
• Exact Mass: 1205.62
• IUPAC Name: 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cc(C(C)(C)C)[nH]n3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCN(CC4CCN(C)CC4)CC3)nc12
• InChI: InChI=1S/C62H72F4N20O2/c1-38-9-10-40(57(87)72-43-29-44(62(64,65)66)52(63)48(30-43)83-23-19-81(6)20-24-83)27-45(38)73-56-54-49(33-68-60(77-54)85-25-21-82(22-26-85)34-39-13-17-80(5)18-14-39)86(37-71-56)35-42-12-11-41(58(88)75-51-31-50(78-79-51)61(2,3)4)28-46(42)74-55-53-47(69-36-70-55)32-67-59(76-53)84-15-7-8-16-84/h9-12,27-33,36-37,39H,7-8,13-26,34-35H2,1-6H3,(H4,67,68,69,70,72,73,74,75,76,77,78,79,87,88)/p+1
• InChIKey: ZTFFQVIYYZVYTE-UHFFFAOYSA-O
• XLogP: 8.39
• TPSA: 224.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.40
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 91149314) is 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1Nc1nc[n+](Cc2ccc(C(=O)Nc3cc(C(C)(C)C)[nH]n3)cc2Nc2ncnc3cnc(N4CCCC4)nc23)c2cnc(N3CCN(CC4CCN(C)CC4)CC3)nc12.

What is the InChIKey of 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is ZTFFQVIYYZVYTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H72F4N20O2/c1-38-9-10-40(57(87)72-43-29-44(62(64,65)66)52(63)48(30-43)83-23-19-81(6)20-24-83)27-45(38)73-56-54-49(33-68-60(77-54)85-25-21-82(22-26-85)34-39-13-17-80(5)18-14-39)86(37-71-56)35-42-12-11-41(58(88)75-51-31-50(78-79-51)61(2,3)4)28-46(42)74-55-53-47(69-36-70-55)32-67-59(76-53)84-15-7-8-16-84/h9-12,27-33,36-37,39H,7-8,13-26,34-35H2,1-6H3,(H4,67,68,69,70,72,73,74,75,76,77,78,79,87,88)/p+1.

What are the key properties of 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1206.40 g/mol, XLogP of 8.39, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoyl]-2-[(6-pyrrolidin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]phenyl]methyl]-6-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 91149314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).