2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine

C21H24F2N6O — CID 90037622

IUPAC2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine
SMILESCc1nncc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12
InChIInChI=1S/C21H24F2N6O/c1-12(2)25-20-21(26-17-11-24-28-13(3)19(17)27-20)29-8-6-15(7-9-29)30-18-5-4-14(22)10-16(18)23/h4-5,10-12,15H,6-9H2,1-3H3,(H,25,27)
InChIKeyBXNVAJNJOUFTOK-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine

2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine (PubChem CID 90037622) has the molecular formula C21H24F2N6O and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine
PubChem CID90037622
Molecular FormulaC21H24F2N6O
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine
SMILESCc1nncc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12
InChIInChI=1S/C21H24F2N6O/c1-12(2)25-20-21(26-17-11-24-28-13(3)19(17)27-20)29-8-6-15(7-9-29)30-18-5-4-14(22)10-16(18)23/h4-5,10-12,15H,6-9H2,1-3H3,(H,25,27)
InChIKeyBXNVAJNJOUFTOK-UHFFFAOYSA-N
XLogP3.87
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine 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 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine?
The IUPAC name of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine (CID 90037622) is 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine.
What is the SMILES notation for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine?
The canonical SMILES for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine is Cc1nncc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc12.
What is the InChIKey of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine?
The InChIKey is BXNVAJNJOUFTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O/c1-12(2)25-20-21(26-17-11-24-28-13(3)19(17)27-20)29-8-6-15(7-9-29)30-18-5-4-14(22)10-16(18)23/h4-5,10-12,15H,6-9H2,1-3H3,(H,25,27).
What are the key properties of 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine?
2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine has a molecular weight of 414.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-5-methyl-N-propan-2-ylpyrazino[2,3-d]pyridazin-3-amine is sourced from PubChem (CID 90037622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).