4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C59H65F3N12O6 — CID 167003938

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

4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167003938) has the molecular formula C59H65F3N12O6 and a molecular weight of 1095.24 g/mol. Its IUPAC name is 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]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-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167003938
• Molecular Formula: C59H65F3N12O6
• Molecular Weight: 1095.24 g/mol
• Exact Mass: 1094.51
• IUPAC Name: 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(Cc4ccc(CN(C)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/C59H65F3N12O6/c1-37-28-48(52(78)32-51(37)77)55-67-68-56(57(80)64-36-59(60,61)62)74(55)44-14-12-42(13-15-44)34-69(3)33-41-10-8-39(9-11-41)29-40-17-21-71(22-18-40)53(79)16-20-63-58-65-49-35-73(50-31-45(76)30-43-6-4-5-7-46(43)50)23-19-47(49)54(66-58)72-26-24-70(25-27-72)38(2)75/h4-15,28,30-32,40,76-78H,16-27,29,33-36H2,1-3H3,(H,64,80)(H,63,65,66)
• InChIKey: KFDZWHOHGVRNBC-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 208.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.24
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]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-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167003938) is 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]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-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]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-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CC(=O)N1CCN(c2nc(NCCC(=O)N3CCC(Cc4ccc(CN(C)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 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is KFDZWHOHGVRNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65F3N12O6/c1-37-28-48(52(78)32-51(37)77)55-67-68-56(57(80)64-36-59(60,61)62)74(55)44-14-12-42(13-15-44)34-69(3)33-41-10-8-39(9-11-41)29-40-17-21-71(22-18-40)53(79)16-20-63-58-65-49-35-73(50-31-45(76)30-43-6-4-5-7-46(43)50)23-19-47(49)54(66-58)72-26-24-70(25-27-72)38(2)75/h4-15,28,30-32,40,76-78H,16-27,29,33-36H2,1-3H3,(H,64,80)(H,63,65,66).

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

4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1095.24 g/mol, XLogP of 7.74, 16 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[[4-[[1-[3-[[4-(4-acetylpiperazin-1-yl)-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoyl]piperidin-4-yl]methyl]phenyl]methyl-methylamino]methyl]phenyl]-5-(2,4-dihydroxy-5-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167003938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).