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

C23H25N5OS — CID 70689471

IUPAC4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(CCn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C23H25N5OS/c1-2-4-18(5-3-1)6-12-28-13-9-21-22(28)24-16-25-23(21)29-20-7-10-27(11-8-20)14-19-15-30-17-26-19/h1-5,9,13,15-17,20H,6-8,10-12,14H2
InChIKeySGJDUQRPZJSFQE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.17
Rot. Bonds7

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

4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70689471) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70689471
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(CCn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C23H25N5OS/c1-2-4-18(5-3-1)6-12-28-13-9-21-22(28)24-16-25-23(21)29-20-7-10-27(11-8-20)14-19-15-30-17-26-19/h1-5,9,13,15-17,20H,6-8,10-12,14H2
InChIKeySGJDUQRPZJSFQE-UHFFFAOYSA-N
XLogP4.17
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.17
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-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70689471) is 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is c1ccc(CCn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is SGJDUQRPZJSFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-2-4-18(5-3-1)6-12-28-13-9-21-22(28)24-16-25-23(21)29-20-7-10-27(11-8-20)14-19-15-30-17-26-19/h1-5,9,13,15-17,20H,6-8,10-12,14H2.
What are the key properties of 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 419.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70689471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).