2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one

C21H17FN6OS — CID 145412210

IUPAC2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H17FN6OS/c1-11-7-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-3-5-14(22)6-4-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29)
InChIKeyYTTXUDFYOBXYCC-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.28
Rot. Bonds4

About 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one

2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one (PubChem CID 145412210) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one
PubChem CID145412210
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC Name2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one
SMILESCc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccc(F)cc3)cc2s1
InChIInChI=1S/C21H17FN6OS/c1-11-7-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-3-5-14(22)6-4-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29)
InChIKeyYTTXUDFYOBXYCC-UHFFFAOYSA-N
XLogP4.28
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one?
The IUPAC name of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one (CID 145412210) is 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one.
What is the SMILES notation for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one?
The canonical SMILES for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one is Cc1nc2cc(C)c(Nc3nc(=O)c4[nH]cnc4n3Cc3ccc(F)cc3)cc2s1.
What is the InChIKey of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one?
The InChIKey is YTTXUDFYOBXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c1-11-7-16-17(30-12(2)25-16)8-15(11)26-21-27-20(29)18-19(24-10-23-18)28(21)9-13-3-5-14(22)6-4-13/h3-8,10H,9H2,1-2H3,(H,23,24)(H,26,27,29).
What are the key properties of 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one?
2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one has a molecular weight of 420.47 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]-3-[(4-fluorophenyl)methyl]-7H-purin-6-one is sourced from PubChem (CID 145412210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).