[4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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

C52H58N14O9 — CID 155461796

IUPAC[4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(C(=O)N2CCN(c3ccc(OC(=O)N4CCN(CCCOc5ccc6c7n(/c(=N/C(=O)c8cnc(N)nc8)nc6c5OC)CCN7)CC4)cc3)CC2)cc1
InChIInChI=1S/C52H58N14O9/c1-31(2)38-27-39(41(68)28-40(38)67)45(53)66(50(55)71)35-7-5-32(6-8-35)48(70)63-24-22-62(23-25-63)34-9-11-36(12-10-34)75-52(72)64-20-18-61(19-21-64)16-4-26-74-42-14-13-37-43(44(42)73-3)59-51(65-17-15-56-46(37)65)60-47(69)33-29-57-49(54)58-30-33/h5-14,27-31,53,56,67-68H,4,15-26H2,1-3H3,(H2,55,71)(H2,54,57,58)/b53-45+,60-51+
InChIKeyMOOCDYIPTFHKJR-DZVYHQKCSA-N
MW1023.12 g/mol
LogP4.58
Rot. Bonds13

About [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 155461796) has the molecular formula C52H58N14O9 and a molecular weight of 1023.12 g/mol. Its IUPAC name is [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 CID155461796
Molecular FormulaC52H58N14O9
Molecular Weight1023.12 g/mol
Exact Mass1022.45
IUPAC Name[4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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[H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(C(=O)N2CCN(c3ccc(OC(=O)N4CCN(CCCOc5ccc6c7n(/c(=N/C(=O)c8cnc(N)nc8)nc6c5OC)CCN7)CC4)cc3)CC2)cc1
InChIInChI=1S/C52H58N14O9/c1-31(2)38-27-39(41(68)28-40(38)67)45(53)66(50(55)71)35-7-5-32(6-8-35)48(70)63-24-22-62(23-25-63)34-9-11-36(12-10-34)75-52(72)64-20-18-61(19-21-64)16-4-26-74-42-14-13-37-43(44(42)73-3)59-51(65-17-15-56-46(37)65)60-47(69)33-29-57-49(54)58-30-33/h5-14,27-31,53,56,67-68H,4,15-26H2,1-3H3,(H2,55,71)(H2,54,57,58)/b53-45+,60-51+
InChIKeyMOOCDYIPTFHKJR-DZVYHQKCSA-N
XLogP4.58
TPSA296.51 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.12
LogP ≤ 54.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 155461796) is [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc(C(=O)N2CCN(c3ccc(OC(=O)N4CCN(CCCOc5ccc6c7n(/c(=N/C(=O)c8cnc(N)nc8)nc6c5OC)CCN7)CC4)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 MOOCDYIPTFHKJR-DZVYHQKCSA-N. The full InChI is InChI=1S/C52H58N14O9/c1-31(2)38-27-39(41(68)28-40(38)67)45(53)66(50(55)71)35-7-5-32(6-8-35)48(70)63-24-22-62(23-25-63)34-9-11-36(12-10-34)75-52(72)64-20-18-61(19-21-64)16-4-26-74-42-14-13-37-43(44(42)73-3)59-51(65-17-15-56-46(37)65)60-47(69)33-29-57-49(54)58-30-33/h5-14,27-31,53,56,67-68H,4,15-26H2,1-3H3,(H2,55,71)(H2,54,57,58)/b53-45+,60-51+.
What are the key properties of [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 1023.12 g/mol, XLogP of 4.58, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]benzoyl]piperazin-1-yl]phenyl] 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 155461796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).