1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

C34H28N8O2 — CID 67911531

IUPAC1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCC(C)c1nc2c(c(=O)n(-c3ccccc3)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H28N8O2/c1-22(2)31-35-32-29(33(43)42(26-13-7-4-8-14-26)34(44)41(32)25-11-5-3-6-12-25)40(31)21-23-17-19-24(20-18-23)27-15-9-10-16-28(27)30-36-38-39-37-30/h3-20,22H,21H2,1-2H3,(H,36,37,38,39)
InChIKeyCXNQCNSHOZESAH-UHFFFAOYSA-N
MW580.65 g/mol
LogP5.36
Rot. Bonds7

About 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione

1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911531) has the molecular formula C34H28N8O2 and a molecular weight of 580.65 g/mol. Its IUPAC name is 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911531
Molecular FormulaC34H28N8O2
Molecular Weight580.65 g/mol
Exact Mass580.23
IUPAC Name1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCC(C)c1nc2c(c(=O)n(-c3ccccc3)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H28N8O2/c1-22(2)31-35-32-29(33(43)42(26-13-7-4-8-14-26)34(44)41(32)25-11-5-3-6-12-25)40(31)21-23-17-19-24(20-18-23)27-15-9-10-16-28(27)30-36-38-39-37-30/h3-20,22H,21H2,1-2H3,(H,36,37,38,39)
InChIKeyCXNQCNSHOZESAH-UHFFFAOYSA-N
XLogP5.36
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911782
1-(1-methoxyethyl)-3-(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911105
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
8-ethyl-1-phenyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54454720
methyl 2-[3-(1-methoxyethyl)-2,6-dioxo-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911943
8-ethyl-1-(2-methoxyethyl)-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54150237
8-methyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911492
2,4,7-tri(propan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947145
3-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54237538
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
3-phenyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911391

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (CID 67911531) is 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is CC(C)c1nc2c(c(=O)n(-c3ccccc3)c(=O)n2-c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is CXNQCNSHOZESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N8O2/c1-22(2)31-35-32-29(33(43)42(26-13-7-4-8-14-26)34(44)41(32)25-11-5-3-6-12-25)40(31)21-23-17-19-24(20-18-23)27-15-9-10-16-28(27)30-36-38-39-37-30/h3-20,22H,21H2,1-2H3,(H,36,37,38,39).
What are the key properties of 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 580.65 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).