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

C20H18Cl2N6O — CID 118063718

IUPAC5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N6O/c21-14-4-1-12(2-5-14)10-24-7-8-28-20-17(19(23)25-11-26-20)18(27-28)13-3-6-15(22)16(29)9-13/h1-6,9,11,24,29H,7-8,10H2,(H2,23,25,26)
InChIKeyFNCFIJRDDROLAH-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.88
Rot. Bonds6

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

5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (PubChem CID 118063718) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.

Molecular Properties

Compound Name5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
PubChem CID118063718
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
SMILESNc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccc(Cl)cc1
InChIInChI=1S/C20H18Cl2N6O/c21-14-4-1-12(2-5-14)10-24-7-8-28-20-17(19(23)25-11-26-20)18(27-28)13-3-6-15(22)16(29)9-13/h1-6,9,11,24,29H,7-8,10H2,(H2,23,25,26)
InChIKeyFNCFIJRDDROLAH-UHFFFAOYSA-N
XLogP3.88
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The IUPAC name of 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol (CID 118063718) is 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol.
What is the SMILES notation for 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The canonical SMILES for 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCNCc1ccc(Cl)cc1.
What is the InChIKey of 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
The InChIKey is FNCFIJRDDROLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c21-14-4-1-12(2-5-14)10-24-7-8-28-20-17(19(23)25-11-26-20)18(27-28)13-3-6-15(22)16(29)9-13/h1-6,9,11,24,29H,7-8,10H2,(H2,23,25,26).
What are the key properties of 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol?
5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol has a molecular weight of 429.31 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol is sourced from PubChem (CID 118063718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).