2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

C21H21FN6O — CID 151817565

IUPAC2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccccc3O)nc(-c3cccnc3F)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-6-3-4-8-16(14)29)26-19(27-21(17)28)15-7-5-10-23-18(15)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27)
InChIKeySBXWPHRTCKFOCB-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.97
Rot. Bonds6

About 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol

2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (PubChem CID 151817565) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
PubChem CID151817565
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
SMILESCC(C)n1cnc2c(NCCc3ccccc3O)nc(-c3cccnc3F)nc21
InChIInChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-6-3-4-8-16(14)29)26-19(27-21(17)28)15-7-5-10-23-18(15)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27)
InChIKeySBXWPHRTCKFOCB-UHFFFAOYSA-N
XLogP3.97
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

Desmethylastemizole
CID 155805
AP-23464
CID 9934643
RP107
CID 448912
Olomoucine Ii
CID 5494414
3-[({2-[(1-hydroxy-3-methylbutan-2-yl)amino]-9-(propan-2-yl)-9H-purin-6-yl}amino)methyl]phenol
CID 10339994
3-(2,4-Diaminopteridin-6-yl)phenol
CID 17751063
3-(2-Hydroxyphenyl)-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44546231
5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 135433406
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 28
CID 135434952
2-[[2-[[1-(2-Amino-3-methylbutyl)piperidin-4-yl]amino]-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-6-methylpyridin-3-ol
CID 22343463
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 145986466

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol (CID 151817565) is 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is CC(C)n1cnc2c(NCCc3ccccc3O)nc(-c3cccnc3F)nc21.
What is the InChIKey of 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is SBXWPHRTCKFOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13(2)28-12-25-17-20(24-11-9-14-6-3-4-8-16(14)29)26-19(27-21(17)28)15-7-5-10-23-18(15)22/h3-8,10,12-13,29H,9,11H2,1-2H3,(H,24,26,27).
What are the key properties of 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol?
2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 392.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 151817565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).