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

C22H23N5OS — CID 70681067

IUPAC2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5nccs5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)14-27-12-8-19-21(27)24-16-25-22(19)28-18-6-10-26(11-7-18)15-20-23-9-13-29-20/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2
InChIKeyVGRQDGIETJVJMO-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.98
Rot. Bonds6

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

2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70681067) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70681067
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5nccs5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)14-27-12-8-19-21(27)24-16-25-22(19)28-18-6-10-26(11-7-18)15-20-23-9-13-29-20/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2
InChIKeyVGRQDGIETJVJMO-UHFFFAOYSA-N
XLogP3.98
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70681067) is 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is c1ccc(Cn2ccc3c(OC4CCN(Cc5nccs5)CC4)ncnc32)cc1.
What is the InChIKey of 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is VGRQDGIETJVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)14-27-12-8-19-21(27)24-16-25-22(19)28-18-6-10-26(11-7-18)15-20-23-9-13-29-20/h1-5,8-9,12-13,16,18H,6-7,10-11,14-15H2.
What are the key properties of 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 405.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70681067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).