6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine

C29H23N7S — CID 171115771

IUPAC6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine
SMILESc1ccc(-c2nc3n(c2-c2ccccc2)CN(C(c2ccccc2)c2nc4ncncc4[nH]2)CS3)cc1
InChIInChI=1S/C29H23N7S/c1-4-10-20(11-5-1)24-25(21-12-6-2-7-13-21)36-18-35(19-37-29(36)33-24)26(22-14-8-3-9-15-22)28-32-23-16-30-17-31-27(23)34-28/h1-17,26H,18-19H2,(H,30,31,32,34)
InChIKeyQFYPDMIGAPIPLW-UHFFFAOYSA-N
MW501.62 g/mol
LogP6.00
Rot. Bonds5

About 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine

6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine (PubChem CID 171115771) has the molecular formula C29H23N7S and a molecular weight of 501.62 g/mol. Its IUPAC name is 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine.

Molecular Properties

Compound Name6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine
PubChem CID171115771
Molecular FormulaC29H23N7S
Molecular Weight501.62 g/mol
Exact Mass501.17
IUPAC Name6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine
SMILESc1ccc(-c2nc3n(c2-c2ccccc2)CN(C(c2ccccc2)c2nc4ncncc4[nH]2)CS3)cc1
InChIInChI=1S/C29H23N7S/c1-4-10-20(11-5-1)24-25(21-12-6-2-7-13-21)36-18-35(19-37-29(36)33-24)26(22-14-8-3-9-15-22)28-32-23-16-30-17-31-27(23)34-28/h1-17,26H,18-19H2,(H,30,31,32,34)
InChIKeyQFYPDMIGAPIPLW-UHFFFAOYSA-N
XLogP6.00
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine?
The IUPAC name of 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine (CID 171115771) is 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine.
What is the SMILES notation for 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine?
The canonical SMILES for 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine is c1ccc(-c2nc3n(c2-c2ccccc2)CN(C(c2ccccc2)c2nc4ncncc4[nH]2)CS3)cc1.
What is the InChIKey of 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine?
The InChIKey is QFYPDMIGAPIPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7S/c1-4-10-20(11-5-1)24-25(21-12-6-2-7-13-21)36-18-35(19-37-29(36)33-24)26(22-14-8-3-9-15-22)28-32-23-16-30-17-31-27(23)34-28/h1-17,26H,18-19H2,(H,30,31,32,34).
What are the key properties of 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine?
6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine has a molecular weight of 501.62 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diphenyl-3-[phenyl(7H-purin-8-yl)methyl]-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazine is sourced from PubChem (CID 171115771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).