4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol

C21H31N7O2 — CID 67002141

IUPAC4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCn1cnc2c(NCc3cccc(OC)c3N)nc(NCC(C)C(C)(C)O)nc21
InChIInChI=1S/C21H31N7O2/c1-6-28-12-25-17-18(23-11-14-8-7-9-15(30-5)16(14)22)26-20(27-19(17)28)24-10-13(2)21(3,4)29/h7-9,12-13,29H,6,10-11,22H2,1-5H3,(H2,23,24,26,27)
InChIKeyYZEWNURVWYBTEU-UHFFFAOYSA-N
MW413.53 g/mol
LogP2.87
Rot. Bonds9

About 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol

4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol (PubChem CID 67002141) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
PubChem CID67002141
Molecular FormulaC21H31N7O2
Molecular Weight413.53 g/mol
Exact Mass413.25
IUPAC Name4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol
SMILESCCn1cnc2c(NCc3cccc(OC)c3N)nc(NCC(C)C(C)(C)O)nc21
InChIInChI=1S/C21H31N7O2/c1-6-28-12-25-17-18(23-11-14-8-7-9-15(30-5)16(14)22)26-20(27-19(17)28)24-10-13(2)21(3,4)29/h7-9,12-13,29H,6,10-11,22H2,1-5H3,(H2,23,24,26,27)
InChIKeyYZEWNURVWYBTEU-UHFFFAOYSA-N
XLogP2.87
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 52.87
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 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol (CID 67002141) is 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol is CCn1cnc2c(NCc3cccc(OC)c3N)nc(NCC(C)C(C)(C)O)nc21.
What is the InChIKey of 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
The InChIKey is YZEWNURVWYBTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-6-28-12-25-17-18(23-11-14-8-7-9-15(30-5)16(14)22)26-20(27-19(17)28)24-10-13(2)21(3,4)29/h7-9,12-13,29H,6,10-11,22H2,1-5H3,(H2,23,24,26,27).
What are the key properties of 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol?
4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol has a molecular weight of 413.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(2-amino-3-methoxyphenyl)methylamino]-9-ethylpurin-2-yl]amino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 67002141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).