[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate

C23H30N6O4 — CID 135438353

IUPAC[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate
SMILESCCCOc1ncc(OC(C)=O)cc1-c1nc2c(CC)n(C3CN(C(C)C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C23H30N6O4/c1-6-8-32-23-17(9-16(10-24-23)33-14(5)30)21-25-19-18(7-2)29(27-20(19)22(31)26-21)15-11-28(12-15)13(3)4/h9-10,13,15H,6-8,11-12H2,1-5H3,(H,25,26,31)
InChIKeyPGKDLTGJBYPIQG-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.72
Rot. Bonds8

About [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate

[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate (PubChem CID 135438353) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate
PubChem CID135438353
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate
SMILESCCCOc1ncc(OC(C)=O)cc1-c1nc2c(CC)n(C3CN(C(C)C)C3)nc2c(=O)[nH]1
InChIInChI=1S/C23H30N6O4/c1-6-8-32-23-17(9-16(10-24-23)33-14(5)30)21-25-19-18(7-2)29(27-20(19)22(31)26-21)15-11-28(12-15)13(3)4/h9-10,13,15H,6-8,11-12H2,1-5H3,(H,25,26,31)
InChIKeyPGKDLTGJBYPIQG-UHFFFAOYSA-N
XLogP2.72
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate?
The IUPAC name of [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate (CID 135438353) is [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate.
What is the SMILES notation for [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate?
The canonical SMILES for [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate is CCCOc1ncc(OC(C)=O)cc1-c1nc2c(CC)n(C3CN(C(C)C)C3)nc2c(=O)[nH]1.
What is the InChIKey of [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate?
The InChIKey is PGKDLTGJBYPIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-6-8-32-23-17(9-16(10-24-23)33-14(5)30)21-25-19-18(7-2)29(27-20(19)22(31)26-21)15-11-28(12-15)13(3)4/h9-10,13,15H,6-8,11-12H2,1-5H3,(H,25,26,31).
What are the key properties of [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate?
[5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate has a molecular weight of 454.53 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethyl-7-oxo-2-(1-propan-2-ylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-5-yl]-6-propoxy-3-pyridinyl] acetate is sourced from PubChem (CID 135438353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).