9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine

C14H13N7S — CID 130246491

IUPAC9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)c2ncn(Cc3nc4ccccc4s3)c2n1
InChIInChI=1S/C14H13N7S/c1-16-14-19-12(15)11-13(20-14)21(7-17-11)6-10-18-8-4-2-3-5-9(8)22-10/h2-5,7H,6H2,1H3,(H3,15,16,19,20)
InChIKeyKHHYGVOZTCJFOO-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.11
Rot. Bonds3

About 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine

9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine (PubChem CID 130246491) has the molecular formula C14H13N7S and a molecular weight of 311.37 g/mol. Its IUPAC name is 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine.

Molecular Properties

Compound Name9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
PubChem CID130246491
Molecular FormulaC14H13N7S
Molecular Weight311.37 g/mol
Exact Mass311.10
IUPAC Name9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine
SMILESCNc1nc(N)c2ncn(Cc3nc4ccccc4s3)c2n1
InChIInChI=1S/C14H13N7S/c1-16-14-19-12(15)11-13(20-14)21(7-17-11)6-10-18-8-4-2-3-5-9(8)22-10/h2-5,7H,6H2,1H3,(H3,15,16,19,20)
InChIKeyKHHYGVOZTCJFOO-UHFFFAOYSA-N
XLogP2.11
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1,3-benzothiazol-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685839
3-(1,3-benzothiazol-2-ylmethyl)quinazolin-4-one
CID 2362738
9-benzyl-2-N-phenylpurine-2,6-diamine
CID 18332798
9-benzyl-2-N-propylpurine-2,6-diamine
CID 18332707
9-benzyl-2-N-butan-2-ylpurine-2,6-diamine
CID 18332812
5-amino-3-(1,3-benzothiazol-2-ylmethyl)-1-ethylpyrimidine-2,4-dione
CID 104631026
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
9-[(2,6-difluorophenyl)methyl]purine-2,6-diamine
CID 54053692
N-[[1-(1,3-benzothiazol-2-ylmethyl)imidazol-4-yl]methyl]ethanamine
CID 106718699
2-[(3-methylsulfinyl-1,2,4-triazol-4-yl)methyl]-1,3-benzothiazole
CID 56826221
[2-(1,3-benzothiazol-2-ylmethyl)-4-pyridinyl]hydrazine
CID 102825319
4-[[9-(1,3-benzothiazol-2-ylmethyl)-6-pyrrolidin-1-ylpurin-2-yl]amino]-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 130246240

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine?
The IUPAC name of 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine (CID 130246491) is 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine.
What is the SMILES notation for 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine?
The canonical SMILES for 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine is CNc1nc(N)c2ncn(Cc3nc4ccccc4s3)c2n1.
What is the InChIKey of 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine?
The InChIKey is KHHYGVOZTCJFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7S/c1-16-14-19-12(15)11-13(20-14)21(7-17-11)6-10-18-8-4-2-3-5-9(8)22-10/h2-5,7H,6H2,1H3,(H3,15,16,19,20).
What are the key properties of 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine?
9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine has a molecular weight of 311.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzothiazol-2-ylmethyl)-2-N-methylpurine-2,6-diamine is sourced from PubChem (CID 130246491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).