2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C25H28FN7O — CID 42668430

IUPAC2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOCCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C25H28FN7O/c1-34-16-15-31-11-13-32(14-12-31)25-28-22(19-9-5-6-10-20(19)26)21-23(27)33(30-24(21)29-25)17-18-7-3-2-4-8-18/h2-10H,11-17,27H2,1H3
InChIKeyLDMMMXOZKBRWAA-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.03
Rot. Bonds7

About 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668430) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668430
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOCCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1
InChIInChI=1S/C25H28FN7O/c1-34-16-15-31-11-13-32(14-12-31)25-28-22(19-9-5-6-10-20(19)26)21-23(27)33(30-24(21)29-25)17-18-7-3-2-4-8-18/h2-10H,11-17,27H2,1H3
InChIKeyLDMMMXOZKBRWAA-UHFFFAOYSA-N
XLogP3.03
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668430) is 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is COCCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(Cc4ccccc4)nc3n2)CC1.
What is the InChIKey of 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is LDMMMXOZKBRWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-34-16-15-31-11-13-32(14-12-31)25-28-22(19-9-5-6-10-20(19)26)21-23(27)33(30-24(21)29-25)17-18-7-3-2-4-8-18/h2-10H,11-17,27H2,1H3.
What are the key properties of 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?
2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 461.55 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(2-fluorophenyl)-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).