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

C22H21N5O2S — CID 70681065

IUPAC[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIInChI=1S/C22H21N5O2S/c28-22(19-13-30-15-25-19)26-9-6-17(7-10-26)29-21-18-8-11-27(20(18)23-14-24-21)12-16-4-2-1-3-5-16/h1-5,8,11,13-15,17H,6-7,9-10,12H2
InChIKeyDGYNULKJZDIPOV-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.62
Rot. Bonds5

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

[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 70681065) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID70681065
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESO=C(c1cscn1)N1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1
InChIInChI=1S/C22H21N5O2S/c28-22(19-13-30-15-25-19)26-9-6-17(7-10-26)29-21-18-8-11-27(20(18)23-14-24-21)12-16-4-2-1-3-5-16/h1-5,8,11,13-15,17H,6-7,9-10,12H2
InChIKeyDGYNULKJZDIPOV-UHFFFAOYSA-N
XLogP3.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(7-Benzyl-5-methylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70683178
4-[[4-[7-[[2-Fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70683184
4-[[4-(7-Benzyl-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685259
4-[[4-[7-[(2-Fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685264
4-[[4-[7-[(2-Chlorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70685265
4-[[4-[7-[(2,6-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70687418
4-[[4-(7-Benzyl-5-chloropyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70691577
4-[[4-[7-[(3-Methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70691582
4-[[4-(7-Benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 70693672
4-[[4-[7-[(2,3-Difluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70695782
4-[[4-[7-[[2-(Trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70681063
4-[[4-[7-[(3-Chloro-2-fluorophenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
CID 70681064

Frequently Asked Questions

What is the IUPAC name of [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 70681065) is [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone is O=C(c1cscn1)N1CCC(Oc2ncnc3c2ccn3Cc2ccccc2)CC1.
What is the InChIKey of [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DGYNULKJZDIPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c28-22(19-13-30-15-25-19)26-9-6-17(7-10-26)29-21-18-8-11-27(20(18)23-14-24-21)12-16-4-2-1-3-5-16/h1-5,8,11,13-15,17H,6-7,9-10,12H2.
What are the key properties of [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 419.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 70681065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).