2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol

C18H25ClN6O2 — CID 51049554

IUPAC2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCO)nc21
InChIInChI=1S/C18H25ClN6O2/c1-12(2)25-11-20-15-16(21-14-5-3-4-13(19)10-14)22-18(23-17(15)25)24(6-8-26)7-9-27/h3-5,10,12,20,26-27H,6-9,11H2,1-2H3,(H,21,22,23)
InChIKeyZYIUCMNCVDTJAK-UHFFFAOYSA-N
MW392.89 g/mol
LogP2.26
Rot. Bonds8

About 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 51049554) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID51049554
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCO)nc21
InChIInChI=1S/C18H25ClN6O2/c1-12(2)25-11-20-15-16(21-14-5-3-4-13(19)10-14)22-18(23-17(15)25)24(6-8-26)7-9-27/h3-5,10,12,20,26-27H,6-9,11H2,1-2H3,(H,21,22,23)
InChIKeyZYIUCMNCVDTJAK-UHFFFAOYSA-N
XLogP2.26
TPSA96.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 51049554) is 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCO)nc21.
What is the InChIKey of 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is ZYIUCMNCVDTJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O2/c1-12(2)25-11-20-15-16(21-14-5-3-4-13(19)10-14)22-18(23-17(15)25)24(6-8-26)7-9-27/h3-5,10,12,20,26-27H,6-9,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 392.89 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 51049554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).