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

C23H25N5OS — CID 70683178

IUPAC4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C23H25N5OS/c1-17-11-28(12-18-5-3-2-4-6-18)22-21(17)23(25-15-24-22)29-20-7-9-27(10-8-20)13-19-14-30-16-26-19/h2-6,11,14-16,20H,7-10,12-13H2,1H3
InChIKeyMIOOLADVEXMJRX-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.29
Rot. Bonds6

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

4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70683178) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70683178
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12
InChIInChI=1S/C23H25N5OS/c1-17-11-28(12-18-5-3-2-4-6-18)22-21(17)23(25-15-24-22)29-20-7-9-27(10-8-20)13-19-14-30-16-26-19/h2-6,11,14-16,20H,7-10,12-13H2,1H3
InChIKeyMIOOLADVEXMJRX-UHFFFAOYSA-N
XLogP4.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70683178) is 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is Cc1cn(Cc2ccccc2)c2ncnc(OC3CCN(Cc4cscn4)CC3)c12.
What is the InChIKey of 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is MIOOLADVEXMJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-17-11-28(12-18-5-3-2-4-6-18)22-21(17)23(25-15-24-22)29-20-7-9-27(10-8-20)13-19-14-30-16-26-19/h2-6,11,14-16,20H,7-10,12-13H2,1H3.
What are the key properties of 4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-(7-benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 419.55 g/mol, XLogP of 4.29, 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-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70683178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).