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

C22H22ClN5OS — CID 70691577

IUPAC4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESClc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C22H22ClN5OS/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
InChIKeyKIUVANHMCMVTAT-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.63
Rot. Bonds6

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

4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70691577) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70691577
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESClc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C22H22ClN5OS/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
InChIKeyKIUVANHMCMVTAT-UHFFFAOYSA-N
XLogP4.63
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70691577) is 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is Clc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12.
What is the InChIKey of 4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is KIUVANHMCMVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/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-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-(7-benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 439.97 g/mol, XLogP of 4.63, 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-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).