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

C26H26N8O2 — CID 54152726

IUPAC1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCC(C)c1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O2/c1-15(2)24-27-23-21(25(35)34(26(36)28-23)14-16-7-8-16)33(24)13-17-9-11-18(12-10-17)19-5-3-4-6-20(19)22-29-31-32-30-22/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,28,36)(H,29,30,31,32)
InChIKeyOIWGTHZYPXHLRN-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.32
Rot. Bonds7

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

1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 54152726) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
PubChem CID54152726
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCC(C)c1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O2/c1-15(2)24-27-23-21(25(35)34(26(36)28-23)14-16-7-8-16)33(24)13-17-9-11-18(12-10-17)19-5-3-4-6-20(19)22-29-31-32-30-22/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,28,36)(H,29,30,31,32)
InChIKeyOIWGTHZYPXHLRN-UHFFFAOYSA-N
XLogP3.32
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54079914
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
3-(cyclopropylmethyl)-1-ethyl-7-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-8-propan-2-ylpurine-2,6-dione
CID 54378968
1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
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-(2-methoxyethyl)-8-methyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911763
8-methyl-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911210
2,4,7-tri(propan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-d]pyridazine
CID 67947145
1,3-diphenyl-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911531
8-methyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911492
3-(cyclopropylmethyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54524998

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (CID 54152726) is 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is CC(C)c1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The InChIKey is OIWGTHZYPXHLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-15(2)24-27-23-21(25(35)34(26(36)28-23)14-16-7-8-16)33(24)13-17-9-11-18(12-10-17)19-5-3-4-6-20(19)22-29-31-32-30-22/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3,(H,28,36)(H,29,30,31,32).
What are the key properties of 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione has a molecular weight of 482.55 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 54152726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).