2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol

C16H20ClFN6O — CID 51049529

IUPAC2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21
InChIInChI=1S/C16H20ClFN6O/c1-9(2)24-8-20-13-14(21-10-3-4-12(18)11(17)7-10)22-16(19-5-6-25)23-15(13)24/h3-4,7,9,20,25H,5-6,8H2,1-2H3,(H2,19,21,22,23)
InChIKeyPAEGLIDQRWEUDR-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.01
Rot. Bonds6

About 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol

2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol (PubChem CID 51049529) has the molecular formula C16H20ClFN6O and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
PubChem CID51049529
Molecular FormulaC16H20ClFN6O
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC Name2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21
InChIInChI=1S/C16H20ClFN6O/c1-9(2)24-8-20-13-14(21-10-3-4-12(18)11(17)7-10)22-16(19-5-6-25)23-15(13)24/h3-4,7,9,20,25H,5-6,8H2,1-2H3,(H2,19,21,22,23)
InChIKeyPAEGLIDQRWEUDR-UHFFFAOYSA-N
XLogP3.01
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol (CID 51049529) is 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol is CC(C)N1CNc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The InChIKey is PAEGLIDQRWEUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O/c1-9(2)24-8-20-13-14(21-10-3-4-12(18)11(17)7-10)22-16(19-5-6-25)23-15(13)24/h3-4,7,9,20,25H,5-6,8H2,1-2H3,(H2,19,21,22,23).
What are the key properties of 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol has a molecular weight of 366.83 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-fluoroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol is sourced from PubChem (CID 51049529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).