1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine

C29H36N8 — CID 67911993

IUPAC1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
SMILESCCC1N=C2C(=CN(CC3CC3)CN2CC(C)C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36N8/c1-4-27-30-29-26(18-35(16-21-9-10-21)19-36(29)15-20(2)3)37(27)17-22-11-13-23(14-12-22)24-7-5-6-8-25(24)28-31-33-34-32-28/h5-8,11-14,18,20-21,27H,4,9-10,15-17,19H2,1-3H3,(H,31,32,33,34)
InChIKeyGDKMQNLNCJOKBU-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.97
Rot. Bonds9

About 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine

1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (PubChem CID 67911993) has the molecular formula C29H36N8 and a molecular weight of 496.66 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
PubChem CID67911993
Molecular FormulaC29H36N8
Molecular Weight496.66 g/mol
Exact Mass496.31
IUPAC Name1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
SMILESCCC1N=C2C(=CN(CC3CC3)CN2CC(C)C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H36N8/c1-4-27-30-29-26(18-35(16-21-9-10-21)19-36(29)15-20(2)3)37(27)17-22-11-13-23(14-12-22)24-7-5-6-8-25(24)28-31-33-34-32-28/h5-8,11-14,18,20-21,27H,4,9-10,15-17,19H2,1-3H3,(H,31,32,33,34)
InChIKeyGDKMQNLNCJOKBU-UHFFFAOYSA-N
XLogP4.97
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(cyclopropylmethyl)-8-ethyl-3-phenyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911496
methyl 2-[3,8-diethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911205
8-ethyl-3-(1-methoxyethyl)-1-(1-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine
CID 67911221
3-[3-methyl-8-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]propan-1-ol
CID 67911175
methyl 2-[8-butyl-3-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurin-1-yl]acetate
CID 67911034
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydro-2H-cyclohepta[d]imidazole
CID 140532537
2-(4-ethylcyclohexanecarbonyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 70201779
1-(cyclopropylmethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-purine-2,6-dione
CID 54152726
4-cyclohexyl-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740410
N-[5-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-oxazolidin-3-ylidene]cyclopropanecarboxamide
CID 67705602
1,3-bis(cyclopropylmethyl)-8-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54105186
1,4-bis(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740820

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The IUPAC name of 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine (CID 67911993) is 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The canonical SMILES for 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is CCC1N=C2C(=CN(CC3CC3)CN2CC(C)C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
The InChIKey is GDKMQNLNCJOKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8/c1-4-27-30-29-26(18-35(16-21-9-10-21)19-36(29)15-20(2)3)37(27)17-22-11-13-23(14-12-22)24-7-5-6-8-25(24)28-31-33-34-32-28/h5-8,11-14,18,20-21,27H,4,9-10,15-17,19H2,1-3H3,(H,31,32,33,34).
What are the key properties of 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine?
1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine has a molecular weight of 496.66 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-ethyl-3-(2-methylpropyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,8-dihydropurine is sourced from PubChem (CID 67911993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).