1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C22H21N9OS — CID 118380612

IUPAC1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3nc(-c4nc5ccccc5s4)nc4cn[nH]c34)cn2)CC1
InChIInChI=1S/C22H21N9OS/c1-13(32)30-8-6-15(7-9-30)31-12-14(10-24-31)25-20-19-17(11-23-29-19)26-21(28-20)22-27-16-4-2-3-5-18(16)33-22/h2-5,10-12,15H,6-9H2,1H3,(H,23,29)(H,25,26,28)
InChIKeyRCDBKXOFMDLIGQ-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.75
Rot. Bonds4

About 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 118380612) has the molecular formula C22H21N9OS and a molecular weight of 459.54 g/mol. Its IUPAC name is 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID118380612
Molecular FormulaC22H21N9OS
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3nc(-c4nc5ccccc5s4)nc4cn[nH]c34)cn2)CC1
InChIInChI=1S/C22H21N9OS/c1-13(32)30-8-6-15(7-9-30)31-12-14(10-24-31)25-20-19-17(11-23-29-19)26-21(28-20)22-27-16-4-2-3-5-18(16)33-22/h2-5,10-12,15H,6-9H2,1H3,(H,23,29)(H,25,26,28)
InChIKeyRCDBKXOFMDLIGQ-UHFFFAOYSA-N
XLogP3.75
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-[[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 118380638
N-[3-[7-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-1H-pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]methanesulfonamide
CID 118380588
N-[1-(oxan-4-yl)pyrazol-4-yl]-5-pyridazin-3-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380564
5-(3-aminophenyl)-N-[1-(oxan-4-yl)pyrazol-4-yl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90103873
1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 66574833
4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 67520316
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
5-cyclobutyl-N-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104246
5-(7-bicyclo[4.1.0]heptanyl)-N-(1-pyrrolidin-3-ylpyrazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90104316
2-[4-[4-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]propanamide
CID 91422349
N-(1-tert-butylpyrazol-4-yl)-5-cyclopropyl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 90105278
1-acetyl-N-(1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 9166952

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 118380612) is 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3nc(-c4nc5ccccc5s4)nc4cn[nH]c34)cn2)CC1.
What is the InChIKey of 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is RCDBKXOFMDLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9OS/c1-13(32)30-8-6-15(7-9-30)31-12-14(10-24-31)25-20-19-17(11-23-29-19)26-21(28-20)22-27-16-4-2-3-5-18(16)33-22/h2-5,10-12,15H,6-9H2,1H3,(H,23,29)(H,25,26,28).
What are the key properties of 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 459.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-(1,3-benzothiazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118380612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).