3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine

C16H14N6S — CID 155461534

IUPAC3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2scnc2C)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C16H14N6S/c1-10-12(23-9-19-10)7-22-8-18-14(17)13-16(22)21-15(20-13)11-5-3-2-4-6-11/h2-6,8-9,17H,7H2,1H3,(H,20,21)/b17-14-
InChIKeyWVYJFIGTRJWTFP-VKAVYKQESA-N
MW322.40 g/mol
LogP2.72
Rot. Bonds3

About 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine

3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine (PubChem CID 155461534) has the molecular formula C16H14N6S and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine
PubChem CID155461534
Molecular FormulaC16H14N6S
Molecular Weight322.40 g/mol
Exact Mass322.10
IUPAC Name3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2scnc2C)c2nc(-c3ccccc3)[nH]c12
InChIInChI=1S/C16H14N6S/c1-10-12(23-9-19-10)7-22-8-18-14(17)13-16(22)21-15(20-13)11-5-3-2-4-6-11/h2-6,8-9,17H,7H2,1H3,(H,20,21)/b17-14-
InChIKeyWVYJFIGTRJWTFP-VKAVYKQESA-N
XLogP2.72
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine?
The IUPAC name of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine (CID 155461534) is 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine.
What is the SMILES notation for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine?
The canonical SMILES for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine is [H]/N=c1\ncn(Cc2scnc2C)c2nc(-c3ccccc3)[nH]c12.
What is the InChIKey of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine?
The InChIKey is WVYJFIGTRJWTFP-VKAVYKQESA-N. The full InChI is InChI=1S/C16H14N6S/c1-10-12(23-9-19-10)7-22-8-18-14(17)13-16(22)21-15(20-13)11-5-3-2-4-6-11/h2-6,8-9,17H,7H2,1H3,(H,20,21)/b17-14-.
What are the key properties of 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine?
3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine has a molecular weight of 322.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-phenyl-7H-purin-6-imine is sourced from PubChem (CID 155461534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).