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

C20H26F2N8 — CID 42669306

IUPAC4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C20H26F2N8/c1-27(2)7-8-29-9-11-30(12-10-29)20-24-17(13-5-4-6-14(21)16(13)22)15-18(23)28(3)26-19(15)25-20/h4-6H,7-12,23H2,1-3H3
InChIKeyFMOSJVICIQNBFB-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.57
Rot. Bonds5

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

4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669306) has the molecular formula C20H26F2N8 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42669306
Molecular FormulaC20H26F2N8
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C)nc3n2)CC1
InChIInChI=1S/C20H26F2N8/c1-27(2)7-8-29-9-11-30(12-10-29)20-24-17(13-5-4-6-14(21)16(13)22)15-18(23)28(3)26-19(15)25-20/h4-6H,7-12,23H2,1-3H3
InChIKeyFMOSJVICIQNBFB-UHFFFAOYSA-N
XLogP1.57
TPSA79.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42669306) is 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is CN(C)CCN1CCN(c2nc(-c3cccc(F)c3F)c3c(N)n(C)nc3n2)CC1.
What is the InChIKey of 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is FMOSJVICIQNBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N8/c1-27(2)7-8-29-9-11-30(12-10-29)20-24-17(13-5-4-6-14(21)16(13)22)15-18(23)28(3)26-19(15)25-20/h4-6H,7-12,23H2,1-3H3.
What are the key properties of 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine?
4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 416.48 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluorophenyl)-6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).