2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine

C26H30N10O — CID 71770947

IUPAC2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine
SMILESc1coc(CNc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nn[nH]n2)c1
InChIInChI=1S/C26H30N10O/c1-2-5-19(6-3-1)20-10-8-18(9-11-20)15-28-26-30-24(27-16-21-7-4-14-37-21)23-25(31-26)36(17-29-23)13-12-22-32-34-35-33-22/h4,7-11,14,17,19H,1-3,5-6,12-13,15-16H2,(H2,27,28,30,31)(H,32,33,34,35)
InChIKeyBBTOVYYWQLMILK-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.45
Rot. Bonds10

About 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine

2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine (PubChem CID 71770947) has the molecular formula C26H30N10O and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine
PubChem CID71770947
Molecular FormulaC26H30N10O
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine
SMILESc1coc(CNc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nn[nH]n2)c1
InChIInChI=1S/C26H30N10O/c1-2-5-19(6-3-1)20-10-8-18(9-11-20)15-28-26-30-24(27-16-21-7-4-14-37-21)23-25(31-26)36(17-29-23)13-12-22-32-34-35-33-22/h4,7-11,14,17,19H,1-3,5-6,12-13,15-16H2,(H2,27,28,30,31)(H,32,33,34,35)
InChIKeyBBTOVYYWQLMILK-UHFFFAOYSA-N
XLogP4.45
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine?
The IUPAC name of 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine (CID 71770947) is 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine?
The canonical SMILES for 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine is c1coc(CNc2nc(NCc3ccc(C4CCCCC4)cc3)nc3c2ncn3CCc2nn[nH]n2)c1.
What is the InChIKey of 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine?
The InChIKey is BBTOVYYWQLMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O/c1-2-5-19(6-3-1)20-10-8-18(9-11-20)15-28-26-30-24(27-16-21-7-4-14-37-21)23-25(31-26)36(17-29-23)13-12-22-32-34-35-33-22/h4,7-11,14,17,19H,1-3,5-6,12-13,15-16H2,(H2,27,28,30,31)(H,32,33,34,35).
What are the key properties of 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine?
2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine has a molecular weight of 498.60 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-cyclohexylphenyl)methyl]-6-N-(furan-2-ylmethyl)-9-[2-(2H-tetrazol-5-yl)ethyl]purine-2,6-diamine is sourced from PubChem (CID 71770947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).