2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol

C19H25ClN6O2 — CID 16746150

IUPAC2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21
InChIInChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(24(3)15-6-4-5-14(20)11-15)22-19(23-18(16)26)25(7-9-27)8-10-28/h4-6,11-13,27-28H,7-10H2,1-3H3
InChIKeyNSXBPVVLHGRXSE-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.62
Rot. Bonds8

About 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 16746150) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID16746150
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILESCC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21
InChIInChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(24(3)15-6-4-5-14(20)11-15)22-19(23-18(16)26)25(7-9-27)8-10-28/h4-6,11-13,27-28H,7-10H2,1-3H3
InChIKeyNSXBPVVLHGRXSE-UHFFFAOYSA-N
XLogP2.62
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 16746150) is 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol is CC(C)n1cnc2c(N(C)c3cccc(Cl)c3)nc(N(CCO)CCO)nc21.
What is the InChIKey of 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is NSXBPVVLHGRXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(24(3)15-6-4-5-14(20)11-15)22-19(23-18(16)26)25(7-9-27)8-10-28/h4-6,11-13,27-28H,7-10H2,1-3H3.
What are the key properties of 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 404.90 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-N-methylanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 16746150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).