4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

C22H22FN5OS — CID 70685264

IUPAC4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIInChI=1S/C22H22FN5OS/c23-20-4-2-1-3-16(20)11-28-10-7-19-21(28)24-14-25-22(19)29-18-5-8-27(9-6-18)12-17-13-30-15-26-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2
InChIKeySFDBYELGYJKPAZ-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.12
Rot. Bonds6

About 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70685264) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70685264
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIInChI=1S/C22H22FN5OS/c23-20-4-2-1-3-16(20)11-28-10-7-19-21(28)24-14-25-22(19)29-18-5-8-27(9-6-18)12-17-13-30-15-26-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2
InChIKeySFDBYELGYJKPAZ-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-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70685264) is 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21.
What is the InChIKey of 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is SFDBYELGYJKPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c23-20-4-2-1-3-16(20)11-28-10-7-19-21(28)24-14-25-22(19)29-18-5-8-27(9-6-18)12-17-13-30-15-26-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2.
What are the key properties of 4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[(2-fluorophenyl)methyl]pyrrolo[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-[(2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70685264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).