4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C58H64ClF3N14O5 — CID 170425926

About 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 170425926) has the molecular formula C58H64ClF3N14O5 and a molecular weight of 1129.69 g/mol. Its IUPAC name is 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 170425926
• Molecular Formula: C58H64ClF3N14O5
• Molecular Weight: 1129.69 g/mol
• Exact Mass: 1128.48
• IUPAC Name: 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C58H64ClF3N14O5/c1-3-50(79)75-29-28-74(34-42(75)14-19-63)53-43-18-23-73(47-9-5-7-40-6-4-8-45(59)52(40)47)35-46(43)66-57(67-53)64-20-15-51(80)72-21-16-39(17-22-72)33-71-26-24-70(25-27-71)32-38-10-12-41(13-11-38)76-54(44-30-37(2)48(77)31-49(44)78)68-69-55(76)56(81)65-36-58(60,61)62/h3-13,30-31,39,42,77-78H,1,14-18,20-29,32-36H2,2H3,(H,65,81)(H,64,66,67)
• InChIKey: QHVAILJMJRVJLG-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 215.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.69
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 170425926) is 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C)c(O)cc6O)cc5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is QHVAILJMJRVJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64ClF3N14O5/c1-3-50(79)75-29-28-74(34-42(75)14-19-63)53-43-18-23-73(47-9-5-7-40-6-4-8-45(59)52(40)47)35-46(43)66-57(67-53)64-20-15-51(80)72-21-16-39(17-22-72)33-71-26-24-70(25-27-71)32-38-10-12-41(13-11-38)76-54(44-30-37(2)48(77)31-49(44)78)68-69-55(76)56(81)65-36-58(60,61)62/h3-13,30-31,39,42,77-78H,1,14-18,20-29,32-36H2,2H3,(H,65,81)(H,64,66,67).

What are the key properties of 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1129.69 g/mol, XLogP of 7.08, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[1-[3-[[7-(8-chloronaphthalen-1-yl)-4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170425926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).