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

C22H25N7OS — CID 127043438

IUPAC3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s3)[nH]nc21
InChIInChI=1S/C22H25N7OS/c1-3-8-29-19(30)7-5-16-20(25-26-21(16)29)17-14-24-22(31-17)15-4-6-18(23-13-15)28-11-9-27(2)10-12-28/h4-7,13-14H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyGNDZYFNJEZOISM-UHFFFAOYSA-N
MW435.56 g/mol
LogP3.07
Rot. Bonds5

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

3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 127043438) has the molecular formula C22H25N7OS and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID127043438
Molecular FormulaC22H25N7OS
Molecular Weight435.56 g/mol
Exact Mass435.18
IUPAC Name3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESCCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s3)[nH]nc21
InChIInChI=1S/C22H25N7OS/c1-3-8-29-19(30)7-5-16-20(25-26-21(16)29)17-14-24-22(31-17)15-4-6-18(23-13-15)28-11-9-27(2)10-12-28/h4-7,13-14H,3,8-12H2,1-2H3,(H,25,26)
InChIKeyGNDZYFNJEZOISM-UHFFFAOYSA-N
XLogP3.07
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 127043626
ethyl N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]carbamate
CID 24803563
2-fluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]acetamide
CID 174577285
8-[6-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 11362363
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
1-methyl-4-[5-(1H-pyrrol-2-yl)-2-pyridinyl]piperazine
CID 141163606
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl] acetate
CID 67276495
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 30133849
5-methyl-2-(7-methyl-2H-indazol-3-yl)-4-(6-piperazin-1-yl-3-pyridinyl)-1,3-thiazole
CID 23590789
1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]propan-1-amine
CID 102546786
1-methyl-4-[[4-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]methyl]piperazine
CID 146252821

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one (CID 127043438) is 3-[2-[6-(4-methylpiperazin-1-yl)-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-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one is CCCn1c(=O)ccc2c(-c3cnc(-c4ccc(N5CCN(C)CC5)nc4)s3)[nH]nc21.
What is the InChIKey of 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is GNDZYFNJEZOISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7OS/c1-3-8-29-19(30)7-5-16-20(25-26-21(16)29)17-14-24-22(31-17)15-4-6-18(23-13-15)28-11-9-27(2)10-12-28/h4-7,13-14H,3,8-12H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 435.56 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-5-yl]-7-propyl-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 127043438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).