5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C61H69F3N12O6 — CID 167010789

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010789) has the molecular formula C61H69F3N12O6 and a molecular weight of 1123.29 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010789
• Molecular Formula: C61H69F3N12O6
• Molecular Weight: 1123.29 g/mol
• Exact Mass: 1122.54
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(CN4CCC(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)CC4)cc3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C61H69F3N12O6/c1-4-55(81)73-25-27-74(28-26-73)56-47-20-24-75(51-31-45(77)30-43-7-5-6-8-46(43)51)36-50(47)68-60(69-56)65-21-17-54(80)66-34-41-9-11-42(12-10-41)35-72-22-18-40(19-23-72)29-39-13-15-44(16-14-39)76-57(49-32-48(38(2)3)52(78)33-53(49)79)70-71-58(76)59(82)67-37-61(62,63)64/h5-16,30-33,38,40,77-79H,4,17-29,34-37H2,1-3H3,(H,66,80)(H,67,82)(H,65,68,69)
• InChIKey: WJGMYNYHNWPVKD-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 217.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1123.29
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010789) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-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-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCC(=O)N1CCN(c2nc(NCCC(=O)NCc3ccc(CN4CCC(Cc5ccc(-n6c(C(=O)NCC(F)(F)F)nnc6-c6cc(C(C)C)c(O)cc6O)cc5)CC4)cc3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is WJGMYNYHNWPVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69F3N12O6/c1-4-55(81)73-25-27-74(28-26-73)56-47-20-24-75(51-31-45(77)30-43-7-5-6-8-46(43)51)36-50(47)68-60(69-56)65-21-17-54(80)66-34-41-9-11-42(12-10-41)35-72-22-18-40(19-23-72)29-39-13-15-44(16-14-39)76-57(49-32-48(38(2)3)52(78)33-53(49)79)70-71-58(76)59(82)67-37-61(62,63)64/h5-16,30-33,38,40,77-79H,4,17-29,34-37H2,1-3H3,(H,66,80)(H,67,82)(H,65,68,69).

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

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1123.29 g/mol, XLogP of 8.60, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]methyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).