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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C60H67F3N12O6 — CID 167010785

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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010785) has the molecular formula C60H67F3N12O6 and a molecular weight of 1109.27 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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010785
• Molecular Formula: C60H67F3N12O6
• Molecular Weight: 1109.27 g/mol
• Exact Mass: 1108.53
• 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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN(C)Cc3ccc(CC4CCN(C(=O)CCNc5nc6c(c(N7CCN(C(C)=O)CC7)n5)CCN(c5cc(O)cc7ccccc57)C6)CC4)cc3)cc2)c(O)cc1O
• InChI: InChI=1S/C60H67F3N12O6/c1-4-43-31-49(53(79)33-52(43)78)56-68-69-57(58(81)65-37-60(61,62)63)75(56)45-15-13-42(14-16-45)35-70(3)34-41-11-9-39(10-12-41)29-40-18-22-72(23-19-40)54(80)17-21-64-59-66-50-36-74(51-32-46(77)30-44-7-5-6-8-47(44)51)24-20-48(50)55(67-59)73-27-25-71(26-28-73)38(2)76/h5-16,30-33,40,77-79H,4,17-29,34-37H2,1-3H3,(H,65,81)(H,64,66,67)
• InChIKey: SRYJHYLEOJKEHW-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 208.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.27
LogP ≤ 5	8.00
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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010785) 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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is CCc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN(C)Cc3ccc(CC4CCN(C(=O)CCNc5nc6c(c(N7CCN(C(C)=O)CC7)n5)CCN(c5cc(O)cc7ccccc57)C6)CC4)cc3)cc2)c(O)cc1O.

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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is SRYJHYLEOJKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67F3N12O6/c1-4-43-31-49(53(79)33-52(43)78)56-68-69-57(58(81)65-37-60(61,62)63)75(56)45-15-13-42(14-16-45)35-70(3)34-41-11-9-39(10-12-41)29-40-18-22-72(23-19-40)54(80)17-21-64-59-66-50-36-74(51-32-46(77)30-44-7-5-6-8-47(44)51)24-20-48(50)55(67-59)73-27-25-71(26-28-73)38(2)76/h5-16,30-33,40,77-79H,4,17-29,34-37H2,1-3H3,(H,65,81)(H,64,66,67).

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-(5-ethyl-2,4-dihydroxyphenyl)-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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1109.27 g/mol, XLogP of 8.00, 17 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-(5-ethyl-2,4-dihydroxyphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).