3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol

C19H25ClN6O2 — CID 16746003

IUPAC3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIInChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(22-15-6-3-5-14(20)11-15)23-19(24-18(16)26)25(8-10-28)7-4-9-27/h3,5-6,11-13,27-28H,4,7-10H2,1-2H3,(H,22,23,24)
InChIKeyOLWFUHBJTDCSBE-UHFFFAOYSA-N
MW404.90 g/mol
LogP2.99
Rot. Bonds9

About 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol

3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol (PubChem CID 16746003) has the molecular formula C19H25ClN6O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
PubChem CID16746003
Molecular FormulaC19H25ClN6O2
Molecular Weight404.90 g/mol
Exact Mass404.17
IUPAC Name3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIInChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(22-15-6-3-5-14(20)11-15)23-19(24-18(16)26)25(8-10-28)7-4-9-27/h3,5-6,11-13,27-28H,4,7-10H2,1-2H3,(H,22,23,24)
InChIKeyOLWFUHBJTDCSBE-UHFFFAOYSA-N
XLogP2.99
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The IUPAC name of 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol (CID 16746003) is 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The canonical SMILES for 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol is CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21.
What is the InChIKey of 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The InChIKey is OLWFUHBJTDCSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(22-15-6-3-5-14(20)11-15)23-19(24-18(16)26)25(8-10-28)7-4-9-27/h3,5-6,11-13,27-28H,4,7-10H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol has a molecular weight of 404.90 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol is sourced from PubChem (CID 16746003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).