2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol

C19H26N6O3 — CID 66799385

IUPAC2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c(O)c1
InChIInChI=1S/C19H26N6O3/c1-11(2)25-10-22-16-17(23-19(24-18(16)25)21-8-12(3)26)20-9-13-5-6-14(28-4)7-15(13)27/h5-7,10-12,26-27H,8-9H2,1-4H3,(H2,20,21,23,24)
InChIKeyJTMLRTDCJWHTDZ-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.53
Rot. Bonds8

About 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol

2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol (PubChem CID 66799385) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
PubChem CID66799385
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c(O)c1
InChIInChI=1S/C19H26N6O3/c1-11(2)25-10-22-16-17(23-19(24-18(16)25)21-8-12(3)26)20-9-13-5-6-14(28-4)7-15(13)27/h5-7,10-12,26-27H,8-9H2,1-4H3,(H2,20,21,23,24)
InChIKeyJTMLRTDCJWHTDZ-UHFFFAOYSA-N
XLogP2.53
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol (CID 66799385) is 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol is COc1ccc(CNc2nc(NCC(C)O)nc3c2ncn3C(C)C)c(O)c1.
What is the InChIKey of 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol?
The InChIKey is JTMLRTDCJWHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-11(2)25-10-22-16-17(23-19(24-18(16)25)21-8-12(3)26)20-9-13-5-6-14(28-4)7-15(13)27/h5-7,10-12,26-27H,8-9H2,1-4H3,(H2,20,21,23,24).
What are the key properties of 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol?
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol has a molecular weight of 386.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 66799385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).