N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

C16H16FIN4O — CID 155135605

IUPACN-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCCOc1ccc(F)cc1C(C)Nc1ccn2ncc(I)c2n1
InChIInChI=1S/C16H16FIN4O/c1-3-23-14-5-4-11(17)8-12(14)10(2)20-15-6-7-22-16(21-15)13(18)9-19-22/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyMEMLOYBTRPXYEP-UHFFFAOYSA-N
MW426.23 g/mol
LogP4.04
Rot. Bonds5

About N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine

N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 155135605) has the molecular formula C16H16FIN4O and a molecular weight of 426.23 g/mol. Its IUPAC name is N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID155135605
Molecular FormulaC16H16FIN4O
Molecular Weight426.23 g/mol
Exact Mass426.04
IUPAC NameN-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
SMILESCCOc1ccc(F)cc1C(C)Nc1ccn2ncc(I)c2n1
InChIInChI=1S/C16H16FIN4O/c1-3-23-14-5-4-11(17)8-12(14)10(2)20-15-6-7-22-16(21-15)13(18)9-19-22/h4-10H,3H2,1-2H3,(H,20,21)
InChIKeyMEMLOYBTRPXYEP-UHFFFAOYSA-N
XLogP4.04
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
N-[1-(3,5-difluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 175003528
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-propoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 155135409
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
ethyl 5-[[(1R)-1-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-fluorophenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 151641092
5-N-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine;2,2,2-trifluoroacetic acid
CID 175921425
2-[4-fluoro-2-[1-(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]phenoxy]-N-methylethanamine
CID 118265530
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine (CID 155135605) is N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is CCOc1ccc(F)cc1C(C)Nc1ccn2ncc(I)c2n1.
What is the InChIKey of N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is MEMLOYBTRPXYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O/c1-3-23-14-5-4-11(17)8-12(14)10(2)20-15-6-7-22-16(21-15)13(18)9-19-22/h4-10H,3H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 426.23 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 155135605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).