2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole

C23H20N6OS — CID 58483839

IUPAC2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H20N6OS/c1-3-9-18(16(7-1)23-28-17-8-2-4-10-19(17)31-23)30-12-15-6-5-11-29(15)22-20-21(25-13-24-20)26-14-27-22/h1-4,7-10,13-15H,5-6,11-12H2,(H,24,25,26,27)/t15-/m1/s1
InChIKeyKMIMXRGHLNRYKX-OAHLLOKOSA-N
MW428.52 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole

2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole (PubChem CID 58483839) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole
PubChem CID58483839
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C23H20N6OS/c1-3-9-18(16(7-1)23-28-17-8-2-4-10-19(17)31-23)30-12-15-6-5-11-29(15)22-20-21(25-13-24-20)26-14-27-22/h1-4,7-10,13-15H,5-6,11-12H2,(H,24,25,26,27)/t15-/m1/s1
InChIKeyKMIMXRGHLNRYKX-OAHLLOKOSA-N
XLogP4.68
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole (CID 58483839) is 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c1.
What is the InChIKey of 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole?
The InChIKey is KMIMXRGHLNRYKX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-3-9-18(16(7-1)23-28-17-8-2-4-10-19(17)31-23)30-12-15-6-5-11-29(15)22-20-21(25-13-24-20)26-14-27-22/h1-4,7-10,13-15H,5-6,11-12H2,(H,24,25,26,27)/t15-/m1/s1.
What are the key properties of 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole?
2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole has a molecular weight of 428.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58483839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).