4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

C22H22FN5OS — CID 70685259

IUPAC4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C22H22FN5OS/c23-19-12-28(10-16-4-2-1-3-5-16)21-20(19)22(25-14-24-21)29-18-6-8-27(9-7-18)11-17-13-30-15-26-17/h1-5,12-15,18H,6-11H2
InChIKeyJAUQXVXTUFWMRU-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.12
Rot. Bonds6

About 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70685259) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70685259
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C22H22FN5OS/c23-19-12-28(10-16-4-2-1-3-5-16)21-20(19)22(25-14-24-21)29-18-6-8-27(9-7-18)11-17-13-30-15-26-17/h1-5,12-15,18H,6-11H2
InChIKeyJAUQXVXTUFWMRU-UHFFFAOYSA-N
XLogP4.12
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70685259) is 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12.
What is the InChIKey of 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is JAUQXVXTUFWMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c23-19-12-28(10-16-4-2-1-3-5-16)21-20(19)22(25-14-24-21)29-18-6-8-27(9-7-18)11-17-13-30-15-26-17/h1-5,12-15,18H,6-11H2.
What are the key properties of 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 423.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(7-benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70685259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).