5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

C22H28N6O3 — CID 135491938

IUPAC5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1c2nc(-c3cc(C(C)=O)cnc3OCC(C)C)[nH]c(=O)c2nn1C1CN(C)C1
InChIInChI=1S/C22H28N6O3/c1-6-17-18-19(26-28(17)15-9-27(5)10-15)21(30)25-20(24-18)16-7-14(13(4)29)8-23-22(16)31-11-12(2)3/h7-8,12,15H,6,9-11H2,1-5H3,(H,24,25,30)
InChIKeyRGQBMDVLKYPCTO-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.47
Rot. Bonds7

About 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135491938) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135491938
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCc1c2nc(-c3cc(C(C)=O)cnc3OCC(C)C)[nH]c(=O)c2nn1C1CN(C)C1
InChIInChI=1S/C22H28N6O3/c1-6-17-18-19(26-28(17)15-9-27(5)10-15)21(30)25-20(24-18)16-7-14(13(4)29)8-23-22(16)31-11-12(2)3/h7-8,12,15H,6,9-11H2,1-5H3,(H,24,25,30)
InChIKeyRGQBMDVLKYPCTO-UHFFFAOYSA-N
XLogP2.47
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135491938) is 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCc1c2nc(-c3cc(C(C)=O)cnc3OCC(C)C)[nH]c(=O)c2nn1C1CN(C)C1.
What is the InChIKey of 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is RGQBMDVLKYPCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-6-17-18-19(26-28(17)15-9-27(5)10-15)21(30)25-20(24-18)16-7-14(13(4)29)8-23-22(16)31-11-12(2)3/h7-8,12,15H,6,9-11H2,1-5H3,(H,24,25,30).
What are the key properties of 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 424.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-acetyl-2-(2-methylpropoxy)-3-pyridinyl]-3-ethyl-2-(1-methylazetidin-3-yl)-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135491938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).