3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C25H24F2N10 — CID 44555216

IUPAC3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCN(c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)CC1
InChIInChI=1S/C25H24F2N10/c1-34-8-10-36(11-9-34)20-14-28-23(29-15-20)17-4-3-5-19(12-17)25(26,27)24-32-31-22-7-6-21(33-37(22)24)18-13-30-35(2)16-18/h3-7,12-16H,8-11H2,1-2H3
InChIKeyOKFGGCOQETXFHB-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.87
Rot. Bonds5

About 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 44555216) has the molecular formula C25H24F2N10 and a molecular weight of 502.53 g/mol. Its IUPAC name is 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID44555216
Molecular FormulaC25H24F2N10
Molecular Weight502.53 g/mol
Exact Mass502.22
IUPAC Name3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCN(c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)CC1
InChIInChI=1S/C25H24F2N10/c1-34-8-10-36(11-9-34)20-14-28-23(29-15-20)17-4-3-5-19(12-17)25(26,27)24-32-31-22-7-6-21(33-37(22)24)18-13-30-35(2)16-18/h3-7,12-16H,8-11H2,1-2H3
InChIKeyOKFGGCOQETXFHB-UHFFFAOYSA-N
XLogP2.87
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 44555216) is 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is CN1CCN(c2cnc(-c3cccc(C(F)(F)c4nnc5ccc(-c6cnn(C)c6)nn45)c3)nc2)CC1.
What is the InChIKey of 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OKFGGCOQETXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N10/c1-34-8-10-36(11-9-34)20-14-28-23(29-15-20)17-4-3-5-19(12-17)25(26,27)24-32-31-22-7-6-21(33-37(22)24)18-13-30-35(2)16-18/h3-7,12-16H,8-11H2,1-2H3.
What are the key properties of 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 502.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[3-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 44555216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).