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

C22H22FN5OS — CID 70687416

IUPAC4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H22FN5OS/c23-17-3-1-16(2-4-17)11-28-10-7-20-21(28)24-14-25-22(20)29-19-5-8-27(9-6-19)12-18-13-30-15-26-18/h1-4,7,10,13-15,19H,5-6,8-9,11-12H2
InChIKeyUERZNXRHTRLUKC-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.12
Rot. Bonds6

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

4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70687416) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70687416
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H22FN5OS/c23-17-3-1-16(2-4-17)11-28-10-7-20-21(28)24-14-25-22(20)29-19-5-8-27(9-6-19)12-18-13-30-15-26-18/h1-4,7,10,13-15,19H,5-6,8-9,11-12H2
InChIKeyUERZNXRHTRLUKC-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-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70687416) is 4-[[4-[7-[(4-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-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is UERZNXRHTRLUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c23-17-3-1-16(2-4-17)11-28-10-7-20-21(28)24-14-25-22(20)29-19-5-8-27(9-6-19)12-18-13-30-15-26-18/h1-4,7,10,13-15,19H,5-6,8-9,11-12H2.
What are the key properties of 4-[[4-[7-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[(4-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-[(4-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70687416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).