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

C22H23N5OS — CID 70693667

IUPAC4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)28-19-6-9-26(10-7-19)13-18-14-29-16-25-18/h1-5,8,11,14-16,19H,6-7,9-10,12-13H2
InChIKeyCGGSZBTXQJLOGP-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.98
Rot. Bonds6

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

4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70693667) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70693667
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)28-19-6-9-26(10-7-19)13-18-14-29-16-25-18/h1-5,8,11,14-16,19H,6-7,9-10,12-13H2
InChIKeyCGGSZBTXQJLOGP-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 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70693667) is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is CGGSZBTXQJLOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)28-19-6-9-26(10-7-19)13-18-14-29-16-25-18/h1-5,8,11,14-16,19H,6-7,9-10,12-13H2.
What are the key properties of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[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 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70693667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).