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

C22H22FN5OS — CID 70687415

IUPAC4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIInChI=1S/C22H22FN5OS/c23-17-3-1-2-16(10-17)11-28-9-6-20-21(28)24-14-25-22(20)29-19-4-7-27(8-5-19)12-18-13-30-15-26-18/h1-3,6,9-10,13-15,19H,4-5,7-8,11-12H2
InChIKeyYFYKNWMQDGMNCV-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.12
Rot. Bonds6

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

4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70687415) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70687415
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1
InChIInChI=1S/C22H22FN5OS/c23-17-3-1-2-16(10-17)11-28-9-6-20-21(28)24-14-25-22(20)29-19-4-7-27(8-5-19)12-18-13-30-15-26-18/h1-3,6,9-10,13-15,19H,4-5,7-8,11-12H2
InChIKeyYFYKNWMQDGMNCV-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-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70687415) is 4-[[4-[7-[(3-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-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1cccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)c1.
What is the InChIKey of 4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is YFYKNWMQDGMNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c23-17-3-1-2-16(10-17)11-28-9-6-20-21(28)24-14-25-22(20)29-19-4-7-27(8-5-19)12-18-13-30-15-26-18/h1-3,6,9-10,13-15,19H,4-5,7-8,11-12H2.
What are the key properties of 4-[[4-[7-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[(3-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-[(3-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70687415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).