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

C21H21N5OS — CID 70687414

IUPAC4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)C4)ncnc32)cc1
InChIInChI=1S/C21H21N5OS/c1-2-4-16(5-3-1)10-26-9-7-19-20(26)22-14-23-21(19)27-18-6-8-25(12-18)11-17-13-28-15-24-17/h1-5,7,9,13-15,18H,6,8,10-12H2
InChIKeyCEEXQFLJKUFADO-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.59
Rot. Bonds6

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

4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70687414) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID70687414
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESc1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)C4)ncnc32)cc1
InChIInChI=1S/C21H21N5OS/c1-2-4-16(5-3-1)10-26-9-7-19-20(26)22-14-23-21(19)27-18-6-8-25(12-18)11-17-13-28-15-24-17/h1-5,7,9,13-15,18H,6,8,10-12H2
InChIKeyCEEXQFLJKUFADO-UHFFFAOYSA-N
XLogP3.59
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole (CID 70687414) is 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole is c1ccc(Cn2ccc3c(OC4CCN(Cc5cscn5)C4)ncnc32)cc1.
What is the InChIKey of 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is CEEXQFLJKUFADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-2-4-16(5-3-1)10-26-9-7-19-20(26)22-14-23-21(19)27-18-6-8-25(12-18)11-17-13-28-15-24-17/h1-5,7,9,13-15,18H,6,8,10-12H2.
What are the key properties of 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole?
4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 391.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(7-benzylpyrrolo[2,3-d]pyrimidin-4-yl)oxypyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70687414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).