[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate

C26H32F2N6O3 — CID 118159193

IUPAC[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
SMILESCC(=O)OC1CC(Nc2nc3c(nc2N2CCN(Cc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1
InChIInChI=1S/C26H32F2N6O3/c1-16(35)34-6-5-23-24(15-34)30-25(29-20-12-21(13-20)37-17(2)36)26(31-23)33-9-7-32(8-10-33)14-18-3-4-19(27)11-22(18)28/h3-4,11,20-21H,5-10,12-15H2,1-2H3,(H,29,30)
InChIKeyJVADGRPSAFEECF-UHFFFAOYSA-N
MW514.58 g/mol
LogP2.49
Rot. Bonds6

About [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate

[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate (PubChem CID 118159193) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate.

Molecular Properties

Compound Name[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
PubChem CID118159193
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Name[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate
SMILESCC(=O)OC1CC(Nc2nc3c(nc2N2CCN(Cc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1
InChIInChI=1S/C26H32F2N6O3/c1-16(35)34-6-5-23-24(15-34)30-25(29-20-12-21(13-20)37-17(2)36)26(31-23)33-9-7-32(8-10-33)14-18-3-4-19(27)11-22(18)28/h3-4,11,20-21H,5-10,12-15H2,1-2H3,(H,29,30)
InChIKeyJVADGRPSAFEECF-UHFFFAOYSA-N
XLogP2.49
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The IUPAC name of [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate (CID 118159193) is [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate.
What is the SMILES notation for [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The canonical SMILES for [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate is CC(=O)OC1CC(Nc2nc3c(nc2N2CCN(Cc4ccc(F)cc4F)CC2)CCN(C(C)=O)C3)C1.
What is the InChIKey of [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
The InChIKey is JVADGRPSAFEECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-16(35)34-6-5-23-24(15-34)30-25(29-20-12-21(13-20)37-17(2)36)26(31-23)33-9-7-32(8-10-33)14-18-3-4-19(27)11-22(18)28/h3-4,11,20-21H,5-10,12-15H2,1-2H3,(H,29,30).
What are the key properties of [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate?
[3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate has a molecular weight of 514.58 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-acetyl-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl]amino]cyclobutyl] acetate is sourced from PubChem (CID 118159193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).