2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine

C27H23N9O2 — CID 142643041

IUPAC2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine
SMILESCc1nc2c(Oc3cccc(N=C(N)N)c3)nc(Oc3cc(C#N)ccc3N)nc2n1Cc1ccccc1
InChIInChI=1S/C27H23N9O2/c1-16-32-23-24(36(16)15-17-6-3-2-4-7-17)34-27(38-22-12-18(14-28)10-11-21(22)29)35-25(23)37-20-9-5-8-19(13-20)33-26(30)31/h2-13H,15,29H2,1H3,(H4,30,31,33)
InChIKeyCJYIYJRLPNZFFQ-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.13
Rot. Bonds7

About 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine

2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine (PubChem CID 142643041) has the molecular formula C27H23N9O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine.

Molecular Properties

Compound Name2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine
PubChem CID142643041
Molecular FormulaC27H23N9O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine
SMILESCc1nc2c(Oc3cccc(N=C(N)N)c3)nc(Oc3cc(C#N)ccc3N)nc2n1Cc1ccccc1
InChIInChI=1S/C27H23N9O2/c1-16-32-23-24(36(16)15-17-6-3-2-4-7-17)34-27(38-22-12-18(14-28)10-11-21(22)29)35-25(23)37-20-9-5-8-19(13-20)33-26(30)31/h2-13H,15,29H2,1H3,(H4,30,31,33)
InChIKeyCJYIYJRLPNZFFQ-UHFFFAOYSA-N
XLogP4.13
TPSA176.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine?
The IUPAC name of 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine (CID 142643041) is 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine.
What is the SMILES notation for 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine?
The canonical SMILES for 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine is Cc1nc2c(Oc3cccc(N=C(N)N)c3)nc(Oc3cc(C#N)ccc3N)nc2n1Cc1ccccc1.
What is the InChIKey of 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine?
The InChIKey is CJYIYJRLPNZFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O2/c1-16-32-23-24(36(16)15-17-6-3-2-4-7-17)34-27(38-22-12-18(14-28)10-11-21(22)29)35-25(23)37-20-9-5-8-19(13-20)33-26(30)31/h2-13H,15,29H2,1H3,(H4,30,31,33).
What are the key properties of 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine?
2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine has a molecular weight of 505.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-amino-5-cyanophenoxy)-9-benzyl-8-methylpurin-6-yl]oxyphenyl]guanidine is sourced from PubChem (CID 142643041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).