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

C21H24N6O — CID 46214022

IUPAC4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccn3C)nc21
InChIInChI=1S/C21H24N6O/c1-14(2)27-13-23-18-20(22-11-10-15-6-8-16(28)9-7-15)24-19(25-21(18)27)17-5-4-12-26(17)3/h4-9,12-14,28H,10-11H2,1-3H3,(H,22,24,25)
InChIKeyZLESNRUHUMALHK-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.77
Rot. Bonds6

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

4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 46214022) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID46214022
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccn3C)nc21
InChIInChI=1S/C21H24N6O/c1-14(2)27-13-23-18-20(22-11-10-15-6-8-16(28)9-7-15)24-19(25-21(18)27)17-5-4-12-26(17)3/h4-9,12-14,28H,10-11H2,1-3H3,(H,22,24,25)
InChIKeyZLESNRUHUMALHK-UHFFFAOYSA-N
XLogP3.77
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (CID 46214022) is 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3cccn3C)nc21.
What is the InChIKey of 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is ZLESNRUHUMALHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-14(2)27-13-23-18-20(22-11-10-15-6-8-16(28)9-7-15)24-19(25-21(18)27)17-5-4-12-26(17)3/h4-9,12-14,28H,10-11H2,1-3H3,(H,22,24,25).
What are the key properties of 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 376.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(1-methylpyrrol-2-yl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 46214022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).