8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine

C23H26N6O — CID 117091959

IUPAC8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CCNc2ncnc3c2nc(-c2cccc(N)c2)n3C(C)C)cc1
InChIInChI=1S/C23H26N6O/c1-15(2)29-22(17-5-4-6-18(24)13-17)28-20-21(26-14-27-23(20)29)25-12-11-16-7-9-19(30-3)10-8-16/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,26,27)
InChIKeyMWYHRUYNBQGZBQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.32
Rot. Bonds7

About 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine

8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine (PubChem CID 117091959) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine
PubChem CID117091959
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CCNc2ncnc3c2nc(-c2cccc(N)c2)n3C(C)C)cc1
InChIInChI=1S/C23H26N6O/c1-15(2)29-22(17-5-4-6-18(24)13-17)28-20-21(26-14-27-23(20)29)25-12-11-16-7-9-19(30-3)10-8-16/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,26,27)
InChIKeyMWYHRUYNBQGZBQ-UHFFFAOYSA-N
XLogP4.32
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-8-yl]pyrrolidin-2-yl]methanol
CID 117084444
N,8-diphenyl-9-propan-2-ylpurin-6-amine
CID 117092948
4-[2-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 117081260
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-thiophen-3-ylpurin-6-amine
CID 117083110
N-[2-(4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174186
8-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-9-propan-2-ylpurine
CID 25138818
4-N-[2-(4-methoxyphenyl)ethyl]-6-pyrazol-1-ylpyrimidine-4,5-diamine
CID 133366006
5-chloro-6-(1-chloroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982854
5-chloro-6-(1-fluoroethyl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 18982877
1-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 7205478
4-[6-[2-[di(propan-2-yl)amino]ethylamino]-9-propan-2-ylpurin-8-yl]benzamide
CID 117080051
4-N-[2-[3-(4-methoxyphenoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981946

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine (CID 117091959) is 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine is COc1ccc(CCNc2ncnc3c2nc(-c2cccc(N)c2)n3C(C)C)cc1.
What is the InChIKey of 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is MWYHRUYNBQGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-15(2)29-22(17-5-4-6-18(24)13-17)28-20-21(26-14-27-23(20)29)25-12-11-16-7-9-19(30-3)10-8-16/h4-10,13-15H,11-12,24H2,1-3H3,(H,25,26,27).
What are the key properties of 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine?
8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 402.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 117091959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).