1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C19H18FN5O2 — CID 150629509

IUPAC1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCC[18F])c3)c2n1
InChIInChI=1S/C19H18FN5O2/c20-7-3-9-26-14-5-1-4-13(10-14)12-25-18-15(11-22-25)17(23-19(21)24-18)16-6-2-8-27-16/h1-2,4-6,8,10-11H,3,7,9,12H2,(H2,21,23,24)/i20-1
InChIKeyIXOTZEJWWHWSRZ-LRFGSCOBSA-N
MW366.39 g/mol
LogP3.46
Rot. Bonds7

About 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 150629509) has the molecular formula C19H18FN5O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID150629509
Molecular FormulaC19H18FN5O2
Molecular Weight366.39 g/mol
Exact Mass366.15
IUPAC Name1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCC[18F])c3)c2n1
InChIInChI=1S/C19H18FN5O2/c20-7-3-9-26-14-5-1-4-13(10-14)12-25-18-15(11-22-25)17(23-19(21)24-18)16-6-2-8-27-16/h1-2,4-6,8,10-11H,3,7,9,12H2,(H2,21,23,24)/i20-1
InChIKeyIXOTZEJWWHWSRZ-LRFGSCOBSA-N
XLogP3.46
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 69053741
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]thiophene-2-sulfonamide
CID 23546903
1-[(2-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015516
1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 142576116
4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
10-[3-[4-(3-fluoropropoxy)phenyl]propyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 54581663
2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-pyridin-2-ylacetamide
CID 23546893
7-(furan-2-yl)-3-[(3-isocyanophenyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
CID 58745811
methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
CID 169093595
3-[[2-amino-6-(furan-2-yl)purin-9-yl]methyl]benzonitrile
CID 59835103
3-[(4-fluoro-3-methylphenyl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 142152959

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 150629509) is 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCC[18F])c3)c2n1.
What is the InChIKey of 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is IXOTZEJWWHWSRZ-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H18FN5O2/c20-7-3-9-26-14-5-1-4-13(10-14)12-25-18-15(11-22-25)17(23-19(21)24-18)16-6-2-8-27-16/h1-2,4-6,8,10-11H,3,7,9,12H2,(H2,21,23,24)/i20-1.
What are the key properties of 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 366.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 150629509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).