ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate

C25H23N7O3 — CID 155753842

IUPACethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)OCC)c4)c3)nc2n2ccnc12
InChIInChI=1S/C25H23N7O3/c1-3-11-32-23(33)20-22(31-13-10-26-25(31)32)29-21(28-20)19-15-27-30(16-19)12-6-8-17-7-5-9-18(14-17)24(34)35-4-2/h5,7,9-10,13-16H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyGYIIDYQLWSDBGT-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.87
Rot. Bonds6

About ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate

ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate (PubChem CID 155753842) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
PubChem CID155753842
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Nameethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)OCC)c4)c3)nc2n2ccnc12
InChIInChI=1S/C25H23N7O3/c1-3-11-32-23(33)20-22(31-13-10-26-25(31)32)29-21(28-20)19-15-27-30(16-19)12-6-8-17-7-5-9-18(14-17)24(34)35-4-2/h5,7,9-10,13-16H,3-4,11-12H2,1-2H3,(H,28,29)
InChIKeyGYIIDYQLWSDBGT-UHFFFAOYSA-N
XLogP2.87
TPSA112.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate?
The IUPAC name of ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate (CID 155753842) is ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate.
What is the SMILES notation for ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate?
The canonical SMILES for ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate is CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C(=O)OCC)c4)c3)nc2n2ccnc12.
What is the InChIKey of ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate?
The InChIKey is GYIIDYQLWSDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-3-11-32-23(33)20-22(31-13-10-26-25(31)32)29-21(28-20)19-15-27-30(16-19)12-6-8-17-7-5-9-18(14-17)24(34)35-4-2/h5,7,9-10,13-16H,3-4,11-12H2,1-2H3,(H,28,29).
What are the key properties of ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate?
ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate has a molecular weight of 469.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[4-(4-oxo-5-propyl-3H-imidazo[2,1-b]purin-2-yl)pyrazol-1-yl]prop-1-ynyl]benzoate is sourced from PubChem (CID 155753842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).