3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol

C19H27ClN6O2 — CID 51049556

IUPAC3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
SMILESCC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIInChI=1S/C19H27ClN6O2/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/h3,5-6,11,13,21,27-28H,4,7-10,12H2,1-2H3,(H,22,23,24)
InChIKeyNYTBCHQUMXEZBK-UHFFFAOYSA-N
MW406.92 g/mol
LogP2.65
Rot. Bonds9

About 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol

3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol (PubChem CID 51049556) has the molecular formula C19H27ClN6O2 and a molecular weight of 406.92 g/mol. Its IUPAC name is 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
PubChem CID51049556
Molecular FormulaC19H27ClN6O2
Molecular Weight406.92 g/mol
Exact Mass406.19
IUPAC Name3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol
SMILESCC(C)N1CNc2c(Nc3cccc(Cl)c3)nc(N(CCO)CCCO)nc21
InChIInChI=1S/C19H27ClN6O2/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/h3,5-6,11,13,21,27-28H,4,7-10,12H2,1-2H3,(H,22,23,24)
InChIKeyNYTBCHQUMXEZBK-UHFFFAOYSA-N
XLogP2.65
TPSA96.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The IUPAC name of 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol (CID 51049556) is 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol.
What is the SMILES notation for 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The canonical SMILES for 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-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-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
The InChIKey is NYTBCHQUMXEZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6O2/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/h3,5-6,11,13,21,27-28H,4,7-10,12H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol?
3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol has a molecular weight of 406.92 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxyethyl)amino]propan-1-ol is sourced from PubChem (CID 51049556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).