2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol

C33H40F2N12O2 — CID 90965450

IUPAC2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21.Cc1cc(Nc2nc(NCCO)nc3c2ncn3C(C)C)ccc1F
InChIInChI=1S/C17H21FN6O.C16H19FN6O/c1-10(2)24-9-20-14-15(21-12-4-5-13(18)11(3)8-12)22-17(19-6-7-25)23-16(14)24;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h4-5,8-10,25H,6-7H2,1-3H3,(H2,19,21,22,23);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyHEMBPMSZARYDEM-UHFFFAOYSA-N
MW674.76 g/mol
LogP5.70
Rot. Bonds12

About 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol

2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 90965450) has the molecular formula C33H40F2N12O2 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID90965450
Molecular FormulaC33H40F2N12O2
Molecular Weight674.76 g/mol
Exact Mass674.34
IUPAC Name2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21.Cc1cc(Nc2nc(NCCO)nc3c2ncn3C(C)C)ccc1F
InChIInChI=1S/C17H21FN6O.C16H19FN6O/c1-10(2)24-9-20-14-15(21-12-4-5-13(18)11(3)8-12)22-17(19-6-7-25)23-16(14)24;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h4-5,8-10,25H,6-7H2,1-3H3,(H2,19,21,22,23);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyHEMBPMSZARYDEM-UHFFFAOYSA-N
XLogP5.70
TPSA175.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]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

Related Compounds

2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]-2-methylphenol
CID 59098477
2-[(6-anilino-9-propan-2-ylpurin-2-yl)amino]-3-methylbutan-1-ol
CID 23393285
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 89135575
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
CID 117080503
6-N-(1,3-benzodioxol-5-yl)-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080377
4-N-(4-fluoro-3-methylphenyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80824532
2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117082508
(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 6604931
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 90965450) is 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc21.Cc1cc(Nc2nc(NCCO)nc3c2ncn3C(C)C)ccc1F.
What is the InChIKey of 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is HEMBPMSZARYDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O.C16H19FN6O/c1-10(2)24-9-20-14-15(21-12-4-5-13(18)11(3)8-12)22-17(19-6-7-25)23-16(14)24;1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h4-5,8-10,25H,6-7H2,1-3H3,(H2,19,21,22,23);3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 674.76 g/mol, XLogP of 5.70, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-fluoroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol;2-[[6-(4-fluoro-3-methylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 90965450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).