3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C96H104F9N25O8+2 — CID 90971367

About 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 90971367) has the molecular formula C96H104F9N25O8+2 and a molecular weight of 1907.04 g/mol. Its IUPAC name is 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 90971367
• Molecular Formula: C96H104F9N25O8+2
• Molecular Weight: 1907.04 g/mol
• Exact Mass: 1905.83
• IUPAC Name: 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3nc[n+](Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4Nc4nc[n+](Cc5ccc(C(=O)Nc6ccc(OC)c(C(F)(F)F)c6)cc5Nc5ncnc6cnc(N7CCN(C8CCN(C)CC8)CC7)nc56)c5cnc(N6CCC(N7CCOCC7)CC6)nc45)c4cnc(N5CCC(N6CC(C)OC(C)C6)CC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C96H102F9N25O8/c1-56-8-9-59(88(131)113-64-14-17-79(134-5)70(43-64)94(97,98)99)40-73(56)116-86-83-77(47-107-92(120-83)126-30-24-69(25-31-126)128-49-57(2)138-58(3)50-128)129(54-111-86)52-63-13-11-61(90(133)115-66-16-19-81(136-7)72(45-66)96(103,104)105)42-75(63)118-87-84-78(48-108-93(121-84)125-28-22-68(23-29-125)124-36-38-137-39-37-124)130(55-112-87)51-62-12-10-60(89(132)114-65-15-18-80(135-6)71(44-65)95(100,101)102)41-74(62)117-85-82-76(109-53-110-85)46-106-91(119-82)127-34-32-123(33-35-127)67-20-26-122(4)27-21-67/h8-19,40-48,53-55,57-58,67-69H,20-39,49-52H2,1-7H3,(H4,109,110,113,114,115,117,131,132,133)/p+2
• InChIKey: TYVUDOUWZQJDCE-UHFFFAOYSA-P
• XLogP: 13.74
• TPSA: 328.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1907.04
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

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-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 90971367) is 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

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

The canonical SMILES for 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3nc[n+](Cc4ccc(C(=O)Nc5ccc(OC)c(C(F)(F)F)c5)cc4Nc4nc[n+](Cc5ccc(C(=O)Nc6ccc(OC)c(C(F)(F)F)c6)cc5Nc5ncnc6cnc(N7CCN(C8CCN(C)CC8)CC7)nc56)c5cnc(N6CCC(N7CCOCC7)CC6)nc45)c4cnc(N5CCC(N6CC(C)OC(C)C6)CC5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is TYVUDOUWZQJDCE-UHFFFAOYSA-P. The full InChI is InChI=1S/C96H102F9N25O8/c1-56-8-9-59(88(131)113-64-14-17-79(134-5)70(43-64)94(97,98)99)40-73(56)116-86-83-77(47-107-92(120-83)126-30-24-69(25-31-126)128-49-57(2)138-58(3)50-128)129(54-111-86)52-63-13-11-61(90(133)115-66-16-19-81(136-7)72(45-66)96(103,104)105)42-75(63)118-87-84-78(48-108-93(121-84)125-28-22-68(23-29-125)124-36-38-137-39-37-124)130(55-112-87)51-62-12-10-60(89(132)114-65-15-18-80(135-6)71(44-65)95(100,101)102)41-74(62)117-85-82-76(109-53-110-85)46-106-91(119-82)127-34-32-123(33-35-127)67-20-26-122(4)27-21-67/h8-19,40-48,53-55,57-58,67-69H,20-39,49-52H2,1-7H3,(H4,109,110,113,114,115,117,131,132,133)/p+2.

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

3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1907.04 g/mol, XLogP of 13.74, 25 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[1-[[4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]-2-[[6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]methyl]-6-(4-morpholin-4-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 90971367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).