N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

C79H74ClF9N24O4+2 — CID 90985611

About N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (PubChem CID 90985611) has the molecular formula C79H74ClF9N24O4+2 and a molecular weight of 1630.06 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• PubChem CID: 90985611
• Molecular Formula: C79H74ClF9N24O4+2
• Molecular Weight: 1630.06 g/mol
• Exact Mass: 1628.59
• IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• SMILES: COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C[n+]2cnc(Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c3nc(N4CCN(C)CC4)ncc32)c(Nc2nc[n+](Cc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c3cnc(N4CCN(C)CC4)nc23)c1
• InChI: InChI=1S/C79H72ClF9N24O4/c1-45-9-10-46(71(114)98-54-16-17-56(80)55(36-54)79(87,88)89)31-57(45)99-69-66-62(38-91-75(104-66)110-27-21-107(3)22-28-110)112(43-95-69)41-50-14-12-48(73(116)102-60-35-52(78(84,85)86)15-18-64(60)117-5)33-59(50)101-70-67-63(39-92-76(105-67)111-29-23-108(4)24-30-111)113(44-96-70)40-49-13-11-47(72(115)97-53-8-6-7-51(34-53)77(81,82)83)32-58(49)100-68-65-61(93-42-94-68)37-90-74(103-65)109-25-19-106(2)20-26-109/h6-18,31-39,42-44H,19-30,40-41H2,1-5H3,(H4,93,94,97,98,100,102,114,115,116)/p+2
• InChIKey: GYOJSYNKSWCYSJ-UHFFFAOYSA-P
• XLogP: 12.04
• TPSA: 288.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1630.06
LogP ≤ 5	12.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (CID 90985611) is N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

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

The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(C[n+]2cnc(Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c3nc(N4CCN(C)CC4)ncc32)c(Nc2nc[n+](Cc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3Nc3ncnc4cnc(N5CCN(C)CC5)nc34)c3cnc(N4CCN(C)CC4)nc23)c1.

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

The InChIKey is GYOJSYNKSWCYSJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C79H72ClF9N24O4/c1-45-9-10-46(71(114)98-54-16-17-56(80)55(36-54)79(87,88)89)31-57(45)99-69-66-62(38-91-75(104-66)110-27-21-107(3)22-28-110)112(43-95-69)41-50-14-12-48(73(116)102-60-35-52(78(84,85)86)15-18-64(60)117-5)33-59(50)101-70-67-63(39-92-76(105-67)111-29-23-108(4)24-30-111)113(44-96-70)40-49-13-11-47(72(115)97-53-8-6-7-51(34-53)77(81,82)83)32-58(49)100-68-65-61(93-42-94-68)37-90-74(103-65)109-25-19-106(2)20-26-109/h6-18,31-39,42-44H,19-30,40-41H2,1-5H3,(H4,93,94,97,98,100,102,114,115,116)/p+2.

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide has a molecular weight of 1630.06 g/mol, XLogP of 12.04, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[1-[[4-[[2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-(4-methylpiperazin-1-yl)-1-[[2-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 90985611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).