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

C38H36N8O2 — CID 67911782

IUPAC1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCC(C)c1nc2c(c(=O)n(C(C)c3ccccc3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H36N8O2/c1-24(2)35-39-36-33(44(35)23-27-19-21-30(22-20-27)31-17-11-12-18-32(31)34-40-42-43-41-34)37(47)46(26(4)29-15-9-6-10-16-29)38(48)45(36)25(3)28-13-7-5-8-14-28/h5-22,24-26H,23H2,1-4H3,(H,40,41,42,43)
InChIKeyBSGBSTAKLLXTPR-UHFFFAOYSA-N
MW636.76 g/mol
LogP6.60
Rot. Bonds9

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

1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione (PubChem CID 67911782) has the molecular formula C38H36N8O2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
PubChem CID67911782
Molecular FormulaC38H36N8O2
Molecular Weight636.76 g/mol
Exact Mass636.30
IUPAC Name1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
SMILESCC(C)c1nc2c(c(=O)n(C(C)c3ccccc3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C38H36N8O2/c1-24(2)35-39-36-33(44(35)23-27-19-21-30(22-20-27)31-17-11-12-18-32(31)34-40-42-43-41-34)37(47)46(26(4)29-15-9-6-10-16-29)38(48)45(36)25(3)28-13-7-5-8-14-28/h5-22,24-26H,23H2,1-4H3,(H,40,41,42,43)
InChIKeyBSGBSTAKLLXTPR-UHFFFAOYSA-N
XLogP6.60
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
3-(1-methoxyethyl)-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911288
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
8-cyclohexyl-1-(1-methoxyethyl)-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911277
3-phenyl-1-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911783
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-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
methyl 2-[2,6-dioxo-3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-1-yl]acetate
CID 67911881
1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911564
3-(1-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911994
3-methoxy-1-(1-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911853

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The IUPAC name of 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) is 1,3-bis(1-phenylethyl)-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-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1,3-bis(1-phenylethyl)-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(C(C)c3ccccc3)c(=O)n2C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
The InChIKey is BSGBSTAKLLXTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N8O2/c1-24(2)35-39-36-33(44(35)23-27-19-21-30(22-20-27)31-17-11-12-18-32(31)34-40-42-43-41-34)37(47)46(26(4)29-15-9-6-10-16-29)38(48)45(36)25(3)28-13-7-5-8-14-28/h5-22,24-26H,23H2,1-4H3,(H,40,41,42,43).
What are the key properties of 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione?
1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione has a molecular weight of 636.76 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 67911782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).