5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

C18H17ClN6O2 — CID 118063287

IUPAC5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccco1
InChIInChI=1S/C18H17ClN6O2/c19-13-4-3-11(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)6-5-21-9-12-2-1-7-27-12/h1-4,7-8,10,21,26H,5-6,9H2,(H2,20,22,23)
InChIKeyZVUNEYJZPCSCNG-UHFFFAOYSA-N
MW384.83 g/mol
LogP2.82
Rot. Bonds6

About 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol

5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (PubChem CID 118063287) has the molecular formula C18H17ClN6O2 and a molecular weight of 384.83 g/mol. Its IUPAC name is 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
PubChem CID118063287
Molecular FormulaC18H17ClN6O2
Molecular Weight384.83 g/mol
Exact Mass384.11
IUPAC Name5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccco1
InChIInChI=1S/C18H17ClN6O2/c19-13-4-3-11(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)6-5-21-9-12-2-1-7-27-12/h1-4,7-8,10,21,26H,5-6,9H2,(H2,20,22,23)
InChIKeyZVUNEYJZPCSCNG-UHFFFAOYSA-N
XLogP2.82
TPSA115.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.83
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063718
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 118063361
5-[4-amino-1-[(3S)-oxolan-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 24905317
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-bromophenol
CID 24905331
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3-dihydro-1H-inden-1-ol
CID 118025024
5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 24905308
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
2-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4,7-dihydro-4,7-epoxyisoindole-1,3-diol
CID 123679144
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905287
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The IUPAC name of 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (CID 118063287) is 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.
What is the SMILES notation for 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The canonical SMILES for 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccco1.
What is the InChIKey of 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The InChIKey is ZVUNEYJZPCSCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O2/c19-13-4-3-11(8-14(13)26)16-15-17(20)22-10-23-18(15)25(24-16)6-5-21-9-12-2-1-7-27-12/h1-4,7-8,10,21,26H,5-6,9H2,(H2,20,22,23).
What are the key properties of 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol has a molecular weight of 384.83 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[2-(furan-2-ylmethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is sourced from PubChem (CID 118063287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).