[4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate

C57H64FN15O9 — CID 175728389

About [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate

[4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate (PubChem CID 175728389) has the molecular formula C57H64FN15O9 and a molecular weight of 1122.23 g/mol. Its IUPAC name is [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate
• PubChem CID: 175728389
• Molecular Formula: C57H64FN15O9
• Molecular Weight: 1122.23 g/mol
• Exact Mass: 1121.50
• IUPAC Name: [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(CCCOc5ccc6c7n(/c(=N/C(=O)c8cnc(N)nc8)nc6c5OC)CCN7)CC4)cc3F)CC2)cc1
• InChI: InChI=1S/C57H64FN15O9/c1-5-60-54(78)52-67-66-51(42-29-41(34(2)3)44(74)30-45(42)75)73(52)38-10-7-35(8-11-38)33-69-20-22-70(23-21-69)47(76)27-36-9-12-39(28-43(36)58)82-57(79)71-24-18-68(19-25-71)16-6-26-81-46-14-13-40-48(49(46)80-4)64-56(72-17-15-61-50(40)72)65-53(77)37-31-62-55(59)63-32-37/h7-14,28-32,34,61,74-75H,5-6,15-27,33H2,1-4H3,(H,60,78)(H2,59,62,63)/b65-56+
• InChIKey: BMJNKVBHJFZQCN-IKSUOANUSA-N
• XLogP: 4.73
• TPSA: 286.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.23
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The IUPAC name of [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate (CID 175728389) is [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)Cc3ccc(OC(=O)N4CCN(CCCOc5ccc6c7n(/c(=N/C(=O)c8cnc(N)nc8)nc6c5OC)CCN7)CC4)cc3F)CC2)cc1.

What is the InChIKey of [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

The InChIKey is BMJNKVBHJFZQCN-IKSUOANUSA-N. The full InChI is InChI=1S/C57H64FN15O9/c1-5-60-54(78)52-67-66-51(42-29-41(34(2)3)44(74)30-45(42)75)73(52)38-10-7-35(8-11-38)33-69-20-22-70(23-21-69)47(76)27-36-9-12-39(28-43(36)58)82-57(79)71-24-18-68(19-25-71)16-6-26-81-46-14-13-40-48(49(46)80-4)64-56(72-17-15-61-50(40)72)65-53(77)37-31-62-55(59)63-32-37/h7-14,28-32,34,61,74-75H,5-6,15-27,33H2,1-4H3,(H,60,78)(H2,59,62,63)/b65-56+.

What are the key properties of [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate?

[4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate has a molecular weight of 1122.23 g/mol, XLogP of 4.73, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluorophenyl] 4-[3-[[5-(2-aminopyrimidine-5-carbonyl)imino-7-methoxy-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-8-yl]oxy]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 175728389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).