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

C26H26N8O2 — CID 54079914

IUPAC1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCCCc1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O2/c1-2-5-21-27-24-22(25(35)34(26(36)28-24)15-16-8-9-16)33(21)14-17-10-12-18(13-11-17)19-6-3-4-7-20(19)23-29-31-32-30-23/h3-4,6-7,10-13,16H,2,5,8-9,14-15H2,1H3,(H,28,36)(H,29,30,31,32)
InChIKeyMMJCHKNODYKDNG-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.14
Rot. Bonds8

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

1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (PubChem CID 54079914) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
PubChem CID54079914
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
SMILESCCCc1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H26N8O2/c1-2-5-21-27-24-22(25(35)34(26(36)28-24)15-16-8-9-16)33(21)14-17-10-12-18(13-11-17)19-6-3-4-7-20(19)23-29-31-32-30-23/h3-4,6-7,10-13,16H,2,5,8-9,14-15H2,1H3,(H,28,36)(H,29,30,31,32)
InChIKeyMMJCHKNODYKDNG-UHFFFAOYSA-N
XLogP3.14
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-ethyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911762
1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54152726
3-(cyclopropylmethyl)-1-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54524998
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
3-(cyclopropylmethyl)-8-pentyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54130686
3-(cyclopropylmethyl)-1-methyl-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54210835
8-ethyl-1-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 67911268
methyl 2-[8-butyl-1-(cyclopropylmethyl)-2,6-dioxo-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purin-3-yl]acetate
CID 57188447
1-(cyclopropylmethyl)-3-(1-methoxyethyl)-8-pentyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911507
1-(cyclopropylmethyl)-8-pentyl-3-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911564
3-(2-phenylethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911997
3-(2-phenylethyl)-1,8-dipropyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911445

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The IUPAC name of 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione (CID 54079914) is 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is CCCc1nc2[nH]c(=O)n(CC3CC3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
The InChIKey is MMJCHKNODYKDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-2-5-21-27-24-22(25(35)34(26(36)28-24)15-16-8-9-16)33(21)14-17-10-12-18(13-11-17)19-6-3-4-7-20(19)23-29-31-32-30-23/h3-4,6-7,10-13,16H,2,5,8-9,14-15H2,1H3,(H,28,36)(H,29,30,31,32).
What are the key properties of 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione?
1-(cyclopropylmethyl)-8-propyl-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 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 54079914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).