2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol

C16H16FIN4O2 — CID 163625527

IUPAC2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCCO
InChIInChI=1S/C16H16FIN4O2/c1-10(12-8-11(17)2-3-14(12)24-7-6-23)20-15-4-5-22-16(21-15)13(18)9-19-22/h2-5,8-10,23H,6-7H2,1H3,(H,20,21)
InChIKeyHRRBPQRRSCRGLZ-UHFFFAOYSA-N
MW442.23 g/mol
LogP3.02
Rot. Bonds6

About 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol

2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol (PubChem CID 163625527) has the molecular formula C16H16FIN4O2 and a molecular weight of 442.23 g/mol. Its IUPAC name is 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
PubChem CID163625527
Molecular FormulaC16H16FIN4O2
Molecular Weight442.23 g/mol
Exact Mass442.03
IUPAC Name2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
SMILESCC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCCO
InChIInChI=1S/C16H16FIN4O2/c1-10(12-8-11(17)2-3-14(12)24-7-6-23)20-15-4-5-22-16(21-15)13(18)9-19-22/h2-5,8-10,23H,6-7H2,1H3,(H,20,21)
InChIKeyHRRBPQRRSCRGLZ-UHFFFAOYSA-N
XLogP3.02
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.23
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
2-[4-[5-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]ethanol
CID 155126803
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165037245
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 170260329
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
CID 175921425
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 155668392
4-fluoro-2-[(1R)-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)ethyl]phenol;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165016154
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 175003528
2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
CID 118265530
N-[1-(5-fluoro-2-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 155135409

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol?
The IUPAC name of 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol (CID 163625527) is 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol is CC(Nc1ccn2ncc(I)c2n1)c1cc(F)ccc1OCCO.
What is the InChIKey of 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol?
The InChIKey is HRRBPQRRSCRGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O2/c1-10(12-8-11(17)2-3-14(12)24-7-6-23)20-15-4-5-22-16(21-15)13(18)9-19-22/h2-5,8-10,23H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol?
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol has a molecular weight of 442.23 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol is sourced from PubChem (CID 163625527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).