6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C₅₅H₅₆F₃N₁₃O₂ — CID 123823727

About 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123823727) has the molecular formula C₅₅H₅₆F₃N₁₃O₂ and a molecular weight of 988.14 g/mol. Its IUPAC name is 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123823727
• Molecular Formula: C₅₅H₅₆F₃N₁₃O₂
• Molecular Weight: 988.14 g/mol
• Exact Mass: 987.46
• IUPAC Name: 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCNc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(C)Oc5cccc(-c6cc7cnc(Nc8ccc(N9CCN(C)CC9)cc8)nc7n(Cc7ccccc7C(F)(F)F)c6=O)c5)CC4)cc3)n2)cn1
• InChI: InChI=1S/C55H56F3N13O2/c1-4-59-50-21-12-39(34-61-50)49-22-23-60-53(65-49)63-42-13-19-45(20-14-42)70-30-28-68(29-31-70)37(2)73-46-10-7-9-38(32-46)47-33-41-35-62-54(64-43-15-17-44(18-16-43)69-26-24-67(3)25-27-69)66-51(41)71(52(47)72)36-40-8-5-6-11-48(40)55(56,57)58/h5-23,32-35,37H,4,24-31,36H2,1-3H3,(H,59,61)(H,60,63,65)(H,62,64,66)
• InChIKey: MFTIEKDINLTSSW-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.14
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 123823727) is 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CCNc1ccc(-c2ccnc(Nc3ccc(N4CCN(C(C)Oc5cccc(-c6cc7cnc(Nc8ccc(N9CCN(C)CC9)cc8)nc7n(Cc7ccccc7C(F)(F)F)c6=O)c5)CC4)cc3)n2)cn1.

What is the InChIKey of 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is MFTIEKDINLTSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F3N13O2/c1-4-59-50-21-12-39(34-61-50)49-22-23-60-53(65-49)63-42-13-19-45(20-14-42)70-30-28-68(29-31-70)37(2)73-46-10-7-9-38(32-46)47-33-41-35-62-54(64-43-15-17-44(18-16-43)69-26-24-67(3)25-27-69)66-51(41)71(52(47)72)36-40-8-5-6-11-48(40)55(56,57)58/h5-23,32-35,37H,4,24-31,36H2,1-3H3,(H,59,61)(H,60,63,65)(H,62,64,66).

What are the key properties of 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 988.14 g/mol, XLogP of 9.60, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[1-[4-[4-[[4-[6-(ethylamino)-3-pyridinyl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethoxy]phenyl]-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123823727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123823727 — identifiers, structure, computed properties (public domain)

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