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

C21H17ClN6OS — CID 145412295

IUPAC3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C21H17ClN6OS/c1-11-6-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-4-3-5-14(22)7-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29)
InChIKeyKXDNVKAEMMZXRB-UHFFFAOYSA-N
MW436.93 g/mol
LogP4.79
Rot. Bonds4

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

3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one (PubChem CID 145412295) has the molecular formula C21H17ClN6OS and a molecular weight of 436.93 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
PubChem CID145412295
Molecular FormulaC21H17ClN6OS
Molecular Weight436.93 g/mol
Exact Mass436.09
IUPAC Name3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3cccc(Cl)c3)cc2s1
InChIInChI=1S/C21H17ClN6OS/c1-11-6-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-4-3-5-14(22)7-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29)
InChIKeyKXDNVKAEMMZXRB-UHFFFAOYSA-N
XLogP4.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one (CID 145412295) is 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one is Cc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3cccc(Cl)c3)cc2s1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
The InChIKey is KXDNVKAEMMZXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6OS/c1-11-6-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-4-3-5-14(22)7-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29).
What are the key properties of 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one?
3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one has a molecular weight of 436.93 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-7H-purin-6-one is sourced from PubChem (CID 145412295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).