2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine

C21H30N8O — CID 90936001

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
SMILESCCn1cnc2c(NCc3cccc(OC)c3N)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C21H30N8O/c1-3-29-12-25-18-19(24-11-13-5-4-6-16(30-2)17(13)23)27-21(28-20(18)29)26-15-9-7-14(22)8-10-15/h4-6,12,14-15H,3,7-11,22-23H2,1-2H3,(H2,24,26,27,28)
InChIKeyAAEQEUWBBXKUJC-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.73
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine

2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine (PubChem CID 90936001) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
PubChem CID90936001
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine
SMILESCCn1cnc2c(NCc3cccc(OC)c3N)nc(NC3CCC(N)CC3)nc21
InChIInChI=1S/C21H30N8O/c1-3-29-12-25-18-19(24-11-13-5-4-6-16(30-2)17(13)23)27-21(28-20(18)29)26-15-9-7-14(22)8-10-15/h4-6,12,14-15H,3,7-11,22-23H2,1-2H3,(H2,24,26,27,28)
InChIKeyAAEQEUWBBXKUJC-UHFFFAOYSA-N
XLogP2.73
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine (CID 90936001) is 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine is CCn1cnc2c(NCc3cccc(OC)c3N)nc(NC3CCC(N)CC3)nc21.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine?
The InChIKey is AAEQEUWBBXKUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-3-29-12-25-18-19(24-11-13-5-4-6-16(30-2)17(13)23)27-21(28-20(18)29)26-15-9-7-14(22)8-10-15/h4-6,12,14-15H,3,7-11,22-23H2,1-2H3,(H2,24,26,27,28).
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine?
2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine has a molecular weight of 410.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(2-amino-3-methoxyphenyl)methyl]-9-ethylpurine-2,6-diamine is sourced from PubChem (CID 90936001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).