4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C25H20ClFN6O — CID 42667788

IUPAC4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3Cl)nc(NCCOc3ccccc3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C25H20ClFN6O/c26-20-9-5-4-8-19(20)22-21-23(28)33(17-12-10-16(27)11-13-17)32-24(21)31-25(30-22)29-14-15-34-18-6-2-1-3-7-18/h1-13H,14-15,28H2,(H,29,31,32)
InChIKeyYHHUGMNRTVHBDX-UHFFFAOYSA-N
MW474.93 g/mol
LogP5.35
Rot. Bonds7

About 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42667788) has the molecular formula C25H20ClFN6O and a molecular weight of 474.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42667788
Molecular FormulaC25H20ClFN6O
Molecular Weight474.93 g/mol
Exact Mass474.14
IUPAC Name4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3Cl)nc(NCCOc3ccccc3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C25H20ClFN6O/c26-20-9-5-4-8-19(20)22-21-23(28)33(17-12-10-16(27)11-13-17)32-24(21)31-25(30-22)29-14-15-34-18-6-2-1-3-7-18/h1-13H,14-15,28H2,(H,29,31,32)
InChIKeyYHHUGMNRTVHBDX-UHFFFAOYSA-N
XLogP5.35
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.93
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chlorophenyl)-6-N-(cyclopropylmethyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667787
4-(2,4-difluorophenyl)-2-methyl-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668772
4-(2,3-difluorophenyl)-6-N-(2-methoxyethyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669231
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
2-(4-chlorophenyl)-4-(2-fluoro-4-methoxyphenyl)-6-N-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667508
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807941
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
4-(2-chlorophenyl)-6-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667822
4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-(4-methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42667781
2-(4-chlorophenyl)-4-(4-fluorophenyl)-6-[4-(2-phenoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
CID 42807950
6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668202

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42667788) is 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3Cl)nc(NCCOc3ccccc3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is YHHUGMNRTVHBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O/c26-20-9-5-4-8-19(20)22-21-23(28)33(17-12-10-16(27)11-13-17)32-24(21)31-25(30-22)29-14-15-34-18-6-2-1-3-7-18/h1-13H,14-15,28H2,(H,29,31,32).
What are the key properties of 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 474.93 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(4-fluorophenyl)-6-N-(2-phenoxyethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42667788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).