4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

C21H22N6OS — CID 70685263

IUPAC4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ncc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C21H22N6OS/c1-2-4-16(5-3-1)11-27-20-19(10-25-27)21(23-14-22-20)28-18-6-8-26(9-7-18)12-17-13-29-15-24-17/h1-5,10,13-15,18H,6-9,11-12H2
InChIKeyJUSUTAPQEPWMEW-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.37
Rot. Bonds6

About 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70685263) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70685263
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ncc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C21H22N6OS/c1-2-4-16(5-3-1)11-27-20-19(10-25-27)21(23-14-22-20)28-18-6-8-26(9-7-18)12-17-13-29-15-24-17/h1-5,10,13-15,18H,6-9,11-12H2
InChIKeyJUSUTAPQEPWMEW-UHFFFAOYSA-N
XLogP3.37
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70685263) is 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is c1ccc(Cn2ncc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JUSUTAPQEPWMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-2-4-16(5-3-1)11-27-20-19(10-25-27)21(23-14-22-20)28-18-6-8-26(9-7-18)12-17-13-29-15-24-17/h1-5,10,13-15,18H,6-9,11-12H2.
What are the key properties of 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 406.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70685263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).