4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

C21H25N7O — CID 59408909

IUPAC4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCc1ncn(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)c1C
InChIInChI=1S/C21H25N7O/c1-13(2)27-12-24-18-19(22-10-9-16-5-7-17(29)8-6-16)25-21(26-20(18)27)28-11-23-14(3)15(28)4/h5-8,11-13,29H,9-10H2,1-4H3,(H,22,25,26)
InChIKeyPMIPRMANQGFQTP-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.57
Rot. Bonds6

About 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 59408909) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID59408909
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCc1ncn(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)c1C
InChIInChI=1S/C21H25N7O/c1-13(2)27-12-24-18-19(22-10-9-16-5-7-17(29)8-6-16)25-21(26-20(18)27)28-11-23-14(3)15(28)4/h5-8,11-13,29H,9-10H2,1-4H3,(H,22,25,26)
InChIKeyPMIPRMANQGFQTP-UHFFFAOYSA-N
XLogP3.57
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[[9-propan-2-yl-2-(1,3-thiazol-5-yl)purin-6-yl]amino]ethyl]phenol
CID 59408942
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
[1-[6-[2-(4-methoxyphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117084725
N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117092021
2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
5-[6-[2-(4-methylphenyl)ethylamino]-9-propan-2-ylpurin-2-yl]pyridine-3-carbonitrile
CID 123605332
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
2-N-(4-aminocyclohexyl)-6-N-[2-(4-bromophenyl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609928
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]benzenesulfonamide
CID 67359486

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (CID 59408909) is 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is Cc1ncn(-c2nc(NCCc3ccc(O)cc3)c3ncn(C(C)C)c3n2)c1C.
What is the InChIKey of 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is PMIPRMANQGFQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-13(2)27-12-24-18-19(22-10-9-16-5-7-17(29)8-6-16)25-21(26-20(18)27)28-11-23-14(3)15(28)4/h5-8,11-13,29H,9-10H2,1-4H3,(H,22,25,26).
What are the key properties of 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 391.48 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4,5-dimethylimidazol-1-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 59408909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).