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

C25H28F2N8 — CID 42668521

IUPAC6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1
InChIInChI=1S/C25H28F2N8/c1-32(2)10-11-33-12-14-34(15-13-33)25-29-22(19-8-3-4-9-20(19)27)21-23(28)35(31-24(21)30-25)18-7-5-6-17(26)16-18/h3-9,16H,10-15,28H2,1-2H3
InChIKeyAGTRIFNERKZHQV-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.03
Rot. Bonds6

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

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668521) has the molecular formula C25H28F2N8 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668521
Molecular FormulaC25H28F2N8
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Name6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1
InChIInChI=1S/C25H28F2N8/c1-32(2)10-11-33-12-14-34(15-13-33)25-29-22(19-8-3-4-9-20(19)27)21-23(28)35(31-24(21)30-25)18-7-5-6-17(26)16-18/h3-9,16H,10-15,28H2,1-2H3
InChIKeyAGTRIFNERKZHQV-UHFFFAOYSA-N
XLogP3.03
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42668521) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is CN(C)CCN1CCN(c2nc(-c3ccccc3F)c3c(N)n(-c4cccc(F)c4)nc3n2)CC1.
What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is AGTRIFNERKZHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8/c1-32(2)10-11-33-12-14-34(15-13-33)25-29-22(19-8-3-4-9-20(19)27)21-23(28)35(31-24(21)30-25)18-7-5-6-17(26)16-18/h3-9,16H,10-15,28H2,1-2H3.
What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 478.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-4-(2-fluorophenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).