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

C22H23N5O2 — CID 70693671

IUPAC4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cocn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5O2/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)29-19-6-9-26(10-7-19)13-18-14-28-16-25-18/h1-5,8,11,14-16,19H,6-7,9-10,12-13H2
InChIKeyAZEMJLIPMZNHPR-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.51
Rot. Bonds6

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

4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 70693671) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole
PubChem CID70693671
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cocn5)CC4)ncnc32)cc1
InChIInChI=1S/C22H23N5O2/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)29-19-6-9-26(10-7-19)13-18-14-28-16-25-18/h1-5,8,11,14-16,19H,6-7,9-10,12-13H2
InChIKeyAZEMJLIPMZNHPR-UHFFFAOYSA-N
XLogP3.51
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.51
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-oxazole?
The IUPAC name of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole (CID 70693671) is 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole is c1ccc(Cn2ccc3c(OC4CCN(Cc5cocn5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is AZEMJLIPMZNHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-2-4-17(5-3-1)12-27-11-8-20-21(27)23-15-24-22(20)29-19-6-9-26(10-7-19)13-18-14-28-16-25-18/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-oxazole?
4-[[4-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypiperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 389.46 g/mol, XLogP of 3.51, 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-oxazole is sourced from PubChem (CID 70693671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).