5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one

C21H27FN8O2 — CID 169422913

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCOc1cccc(F)c1N1NC2C(CC1=O)NNC2c1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C21H27FN8O2/c1-28-6-8-29(9-7-28)21-23-11-13(12-24-21)18-19-15(25-26-18)10-17(31)30(27-19)20-14(22)4-3-5-16(20)32-2/h3-5,11-12,15,18-19,25-27H,6-10H2,1-2H3
InChIKeyGXDCYIICDYGUPS-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.20
Rot. Bonds4

About 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one

5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one (PubChem CID 169422913) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
PubChem CID169422913
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one
SMILESCOc1cccc(F)c1N1NC2C(CC1=O)NNC2c1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C21H27FN8O2/c1-28-6-8-29(9-7-28)21-23-11-13(12-24-21)18-19-15(25-26-18)10-17(31)30(27-19)20-14(22)4-3-5-16(20)32-2/h3-5,11-12,15,18-19,25-27H,6-10H2,1-2H3
InChIKeyGXDCYIICDYGUPS-UHFFFAOYSA-N
XLogP0.20
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one (CID 169422913) is 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one is COc1cccc(F)c1N1NC2C(CC1=O)NNC2c1cnc(N2CCN(C)CC2)nc1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
The InChIKey is GXDCYIICDYGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O2/c1-28-6-8-29(9-7-28)21-23-11-13(12-24-21)18-19-15(25-26-18)10-17(31)30(27-19)20-14(22)4-3-5-16(20)32-2/h3-5,11-12,15,18-19,25-27H,6-10H2,1-2H3.
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one?
5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one has a molecular weight of 442.50 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2,3,3a,4,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridazin-6-one is sourced from PubChem (CID 169422913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).