5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C56H64F3N13O6 — CID 167010720

About 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010720) has the molecular formula C56H64F3N13O6 and a molecular weight of 1072.21 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010720
• Molecular Formula: C56H64F3N13O6
• Molecular Weight: 1072.21 g/mol
• Exact Mass: 1071.51
• IUPAC Name: 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-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(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C56H64F3N13O6/c1-3-49(76)69-24-26-70(27-25-69)51-43-15-19-71(46-30-41(73)29-39-6-4-5-7-42(39)46)34-45(43)62-55(63-51)60-16-12-50(77)68-17-13-38(14-18-68)33-67-22-20-66(21-23-67)32-37-8-10-40(11-9-37)72-52(44-28-36(2)47(74)31-48(44)75)64-65-53(72)54(78)61-35-56(57,58)59/h3-11,28-31,38,73-75H,1,12-27,32-35H2,2H3,(H,61,78)(H,60,62,63)
• InChIKey: SQLINFYCIVMTEI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 211.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.21
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	5
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 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010720) is 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-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(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is SQLINFYCIVMTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64F3N13O6/c1-3-49(76)69-24-26-70(27-25-69)51-43-15-19-71(46-30-41(73)29-39-6-4-5-7-42(39)46)34-45(43)62-55(63-51)60-16-12-50(77)68-17-13-38(14-18-68)33-67-22-20-66(21-23-67)32-37-8-10-40(11-9-37)72-52(44-28-36(2)47(74)31-48(44)75)64-65-53(72)54(78)61-35-56(57,58)59/h3-11,28-31,38,73-75H,1,12-27,32-35H2,2H3,(H,61,78)(H,60,62,63).

What are the key properties of 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1072.21 g/mol, XLogP of 5.85, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-methylphenyl)-4-[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]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).