4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C65H73F3N14O3 — CID 167010776

About 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010776) has the molecular formula C65H73F3N14O3 and a molecular weight of 1155.39 g/mol. Its IUPAC name is 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010776
• Molecular Formula: C65H73F3N14O3
• Molecular Weight: 1155.39 g/mol
• Exact Mass: 1154.59
• IUPAC Name: 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: C=CC(=C)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6C)cc5)cc4)CC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C65H73F3N14O3/c1-7-45(5)81-34-33-80(40-51(81)23-26-69)60-53-25-28-79(57-14-10-12-49-11-8-9-13-52(49)57)41-56(53)72-64(73-60)70-27-24-59(84)78-31-29-77(30-32-78)39-48-17-15-46(16-18-48)37-76(6)38-47-19-21-50(22-20-47)82-61(55-36-54(43(2)3)58(83)35-44(55)4)74-75-62(82)63(85)71-42-65(66,67)68/h7-22,35-36,43,51,83H,1,5,23-25,27-34,37-42H2,2-4,6H3,(H,71,85)(H,70,72,73)
• InChIKey: ZOJSAUULIJMMOJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.39
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010776) is 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is C=CC(=C)N1CCN(c2nc(NCCC(=O)N3CCN(Cc4ccc(CN(C)Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6C)cc5)cc4)CC3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

What is the InChIKey of 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is ZOJSAUULIJMMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H73F3N14O3/c1-7-45(5)81-34-33-80(40-51(81)23-26-69)60-53-25-28-79(57-14-10-12-49-11-8-9-13-52(49)57)41-56(53)72-64(73-60)70-27-24-59(84)78-31-29-77(30-32-78)39-48-17-15-46(16-18-48)37-76(6)38-47-19-21-50(22-20-47)82-61(55-36-54(43(2)3)58(83)35-44(55)4)74-75-62(82)63(85)71-42-65(66,67)68/h7-22,35-36,43,51,83H,1,5,23-25,27-34,37-42H2,2-4,6H3,(H,71,85)(H,70,72,73).

What are the key properties of 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1155.39 g/mol, XLogP of 9.75, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[4-[[4-[3-[[4-[4-buta-1,3-dien-2-yl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperazin-1-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).