2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one

C16H16N6OS — CID 166307290

IUPAC2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one
SMILESCCNc1nc2ncn(Cc3nc4cc(C)ccc4s3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N6OS/c1-3-17-16-20-14-13(15(23)21-16)22(8-18-14)7-12-19-10-6-9(2)4-5-11(10)24-12/h4-6,8H,3,7H2,1-2H3,(H2,17,20,21,23)
InChIKeyUPFVJLCZHAHCDG-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.52
Rot. Bonds4

About 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one

2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one (PubChem CID 166307290) has the molecular formula C16H16N6OS and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one
PubChem CID166307290
Molecular FormulaC16H16N6OS
Molecular Weight340.41 g/mol
Exact Mass340.11
IUPAC Name2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one
SMILESCCNc1nc2ncn(Cc3nc4cc(C)ccc4s3)c2c(=O)[nH]1
InChIInChI=1S/C16H16N6OS/c1-3-17-16-20-14-13(15(23)21-16)22(8-18-14)7-12-19-10-6-9(2)4-5-11(10)24-12/h4-6,8H,3,7H2,1-2H3,(H2,17,20,21,23)
InChIKeyUPFVJLCZHAHCDG-UHFFFAOYSA-N
XLogP2.52
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one?
The IUPAC name of 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one (CID 166307290) is 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one is CCNc1nc2ncn(Cc3nc4cc(C)ccc4s3)c2c(=O)[nH]1.
What is the InChIKey of 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one?
The InChIKey is UPFVJLCZHAHCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6OS/c1-3-17-16-20-14-13(15(23)21-16)22(8-18-14)7-12-19-10-6-9(2)4-5-11(10)24-12/h4-6,8H,3,7H2,1-2H3,(H2,17,20,21,23).
What are the key properties of 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one?
2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one has a molecular weight of 340.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-7-[(5-methyl-1,3-benzothiazol-2-yl)methyl]-1H-purin-6-one is sourced from PubChem (CID 166307290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).