3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one

C22H26N6OS — CID 127045233

IUPAC3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)[nH]nc21
InChIInChI=1S/C22H26N6OS/c1-4-11-28-19(29)10-9-17-20(25-26-21(17)28)18-13-24-22(30-18)15-7-8-16(23-12-15)14-27(5-2)6-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,26)
InChIKeyRYWREJZREPBNEF-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.16
Rot. Bonds8

About 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one

3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 127045233) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID127045233
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)[nH]nc21
InChIInChI=1S/C22H26N6OS/c1-4-11-28-19(29)10-9-17-20(25-26-21(17)28)18-13-24-22(30-18)15-7-8-16(23-12-15)14-27(5-2)6-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,26)
InChIKeyRYWREJZREPBNEF-UHFFFAOYSA-N
XLogP4.16
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one (CID 127045233) is 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one is CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(CN(CC)CC)nc4)s3)[nH]nc21.
What is the InChIKey of 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is RYWREJZREPBNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-4-11-28-19(29)10-9-17-20(25-26-21(17)28)18-13-24-22(30-18)15-7-8-16(23-12-15)14-27(5-2)6-3/h7-10,12-13H,4-6,11,14H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 422.56 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(diethylaminomethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 127045233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).