3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one

C54H63FN12O6 — CID 167010890

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one

3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one (PubChem CID 167010890) has the molecular formula C54H63FN12O6 and a molecular weight of 995.17 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one
• PubChem CID: 167010890
• Molecular Formula: C54H63FN12O6
• Molecular Weight: 995.17 g/mol
• Exact Mass: 994.50
• IUPAC Name: 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(-c7cc(CC)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C54H63FN12O6/c1-3-36-28-43(48(70)31-47(36)69)52-59-60-54(73)67(52)39-10-9-38(44(55)29-39)33-62-21-19-61(20-22-62)32-35-12-16-63(17-13-35)50(72)11-15-56-53-57-45-34-66(46-30-40(68)27-37-7-5-6-8-41(37)46)18-14-42(45)51(58-53)65-25-23-64(24-26-65)49(71)4-2/h4-10,27-31,35,68-70H,2-3,11-26,32-34H2,1H3,(H,60,73)(H,56,57,58)
• InChIKey: GNUYPZRAPXGQJR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 202.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.17
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one?

The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one (CID 167010890) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one.

What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one?

The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one is C=CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(CN4CCN(Cc5ccc(-n6c(-c7cc(CC)c(O)cc7O)n[nH]c6=O)cc5F)CC4)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one?

The InChIKey is GNUYPZRAPXGQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63FN12O6/c1-3-36-28-43(48(70)31-47(36)69)52-59-60-54(73)67(52)39-10-9-38(44(55)29-39)33-62-21-19-61(20-22-62)32-35-12-16-63(17-13-35)50(72)11-15-56-53-57-45-34-66(46-30-40(68)27-37-7-5-6-8-41(37)46)18-14-42(45)51(58-53)65-25-23-64(24-26-65)49(71)4-2/h4-10,27-31,35,68-70H,2-3,11-26,32-34H2,1H3,(H,60,73)(H,56,57,58).

What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one?

3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one has a molecular weight of 995.17 g/mol, XLogP of 5.24, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[3-fluoro-4-[[4-[[1-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(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]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 167010890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).