2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine

C17H18FIN4O2 — CID 118265530

IUPAC2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(F)cc1C(C)Oc1ccn2ncc(I)c2n1
InChIInChI=1S/C17H18FIN4O2/c1-11(13-9-12(18)3-4-15(13)24-8-6-20-2)25-16-5-7-23-17(22-16)14(19)10-21-23/h3-5,7,9-11,20H,6,8H2,1-2H3
InChIKeyHKYFTOZTIDWJEJ-UHFFFAOYSA-N
MW456.26 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine

2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine (PubChem CID 118265530) has the molecular formula C17H18FIN4O2 and a molecular weight of 456.26 g/mol. Its IUPAC name is 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
PubChem CID118265530
Molecular FormulaC17H18FIN4O2
Molecular Weight456.26 g/mol
Exact Mass456.05
IUPAC Name2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
SMILESCNCCOc1ccc(F)cc1C(C)Oc1ccn2ncc(I)c2n1
InChIInChI=1S/C17H18FIN4O2/c1-11(13-9-12(18)3-4-15(13)24-8-6-20-2)25-16-5-7-23-17(22-16)14(19)10-21-23/h3-5,7,9-11,20H,6,8H2,1-2H3
InChIKeyHKYFTOZTIDWJEJ-UHFFFAOYSA-N
XLogP3.21
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[5-fluoro-2-[2-(methylamino)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 118265858
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
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
5-[1-[5-fluoro-2-[2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethoxy]phenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 138548245
5-ethoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid;2-(4-fluorophenoxy)-N-methylethanamine
CID 144894162
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
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]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165037245
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 175003528
5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane
CID 158335218
5-(cyclopropylmethoxy)-3-iodopyrazolo[1,5-a]pyrimidine
CID 141377483

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine?
The IUPAC name of 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine (CID 118265530) is 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine.
What is the SMILES notation for 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine?
The canonical SMILES for 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine is CNCCOc1ccc(F)cc1C(C)Oc1ccn2ncc(I)c2n1.
What is the InChIKey of 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine?
The InChIKey is HKYFTOZTIDWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FIN4O2/c1-11(13-9-12(18)3-4-15(13)24-8-6-20-2)25-16-5-7-23-17(22-16)14(19)10-21-23/h3-5,7,9-11,20H,6,8H2,1-2H3.
What are the key properties of 2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine?
2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine has a molecular weight of 456.26 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 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)oxyethyl]phenoxy]-N-methylethanamine is sourced from PubChem (CID 118265530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).