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

C22H28N6O3 — CID 135505809

IUPAC5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCNCC3)nc2c(=O)[nH]1
InChIInChI=1S/C22H28N6O3/c1-4-10-31-22-16(11-14(12-24-22)13(3)29)20-25-18-17(5-2)28(15-6-8-23-9-7-15)27-19(18)21(30)26-20/h11-12,15,23H,4-10H2,1-3H3,(H,25,26,30)
InChIKeyCTOSFGSGIWTKBJ-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.66
Rot. Bonds7

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

5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135505809) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135505809
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCNCC3)nc2c(=O)[nH]1
InChIInChI=1S/C22H28N6O3/c1-4-10-31-22-16(11-14(12-24-22)13(3)29)20-25-18-17(5-2)28(15-6-8-23-9-7-15)27-19(18)21(30)26-20/h11-12,15,23H,4-10H2,1-3H3,(H,25,26,30)
InChIKeyCTOSFGSGIWTKBJ-UHFFFAOYSA-N
XLogP2.66
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 135505809) is 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CCNCC3)nc2c(=O)[nH]1.
What is the InChIKey of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CTOSFGSGIWTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-4-10-31-22-16(11-14(12-24-22)13(3)29)20-25-18-17(5-2)28(15-6-8-23-9-7-15)27-19(18)21(30)26-20/h11-12,15,23H,4-10H2,1-3H3,(H,25,26,30).
What are the key properties of 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one?
5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 424.51 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-acetyl-2-propoxy-3-pyridinyl)-3-ethyl-2-piperidin-4-yl-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135505809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).