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

C62H71F3N12O6 — CID 167011599

About 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167011599) has the molecular formula C62H71F3N12O6 and a molecular weight of 1137.32 g/mol. Its IUPAC name is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167011599
• Molecular Formula: C62H71F3N12O6
• Molecular Weight: 1137.32 g/mol
• Exact Mass: 1136.56
• IUPAC Name: 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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)NCCc3ccc(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/C62H71F3N12O6/c1-4-56(82)74-27-29-75(30-28-74)57-48-21-26-76(52-33-46(78)32-44-7-5-6-8-47(44)52)37-51(48)69-61(70-57)67-23-18-55(81)66-22-17-40-9-11-43(12-10-40)36-73-24-19-42(20-25-73)31-41-13-15-45(16-14-41)77-58(50-34-49(39(2)3)53(79)35-54(50)80)71-72-59(77)60(83)68-38-62(63,64)65/h5-16,32-35,39,42,78-80H,4,17-31,36-38H2,1-3H3,(H,66,81)(H,68,83)(H,67,69,70)
• InChIKey: KQFWKIFIPJPFDD-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 217.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1137.32
LogP ≤ 5	8.65
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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167011599) is 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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)NCCc3ccc(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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is KQFWKIFIPJPFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71F3N12O6/c1-4-56(82)74-27-29-75(30-28-74)57-48-21-26-76(52-33-46(78)32-44-7-5-6-8-47(44)52)37-51(48)69-61(70-57)67-23-18-55(81)66-22-17-40-9-11-43(12-10-40)36-73-24-19-42(20-25-73)31-41-13-15-45(16-14-41)77-58(50-34-49(39(2)3)53(79)35-54(50)80)71-72-59(77)60(83)68-38-62(63,64)65/h5-16,32-35,39,42,78-80H,4,17-31,36-38H2,1-3H3,(H,66,81)(H,68,83)(H,67,69,70).

What are the key properties of 5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[1-[[4-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 1137.32 g/mol, XLogP of 8.65, 19 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-[2-[3-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-propanoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]propanoylamino]ethyl]phenyl]methyl]piperidin-4-yl]methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167011599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).