4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C27H25FN8 — CID 10238877

IUPAC4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1
InChIInChI=1S/C27H25FN8/c1-34-14-16-35(17-15-34)22-8-6-21(7-9-22)31-27-29-13-12-25(32-27)23-18-30-36-26(23)11-10-24(33-36)19-2-4-20(28)5-3-19/h2-13,18H,14-17H2,1H3,(H,29,31,32)
InChIKeyAKAGBRZFDUGGEX-UHFFFAOYSA-N
MW480.55 g/mol
LogP4.49
Rot. Bonds5

About 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 10238877) has the molecular formula C27H25FN8 and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID10238877
Molecular FormulaC27H25FN8
Molecular Weight480.55 g/mol
Exact Mass480.22
IUPAC Name4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1
InChIInChI=1S/C27H25FN8/c1-34-14-16-35(17-15-34)22-8-6-21(7-9-22)31-27-29-13-12-25(32-27)23-18-30-36-26(23)11-10-24(33-36)19-2-4-20(28)5-3-19/h2-13,18H,14-17H2,1H3,(H,29,31,32)
InChIKeyAKAGBRZFDUGGEX-UHFFFAOYSA-N
XLogP4.49
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 10238877) is 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4cnn5nc(-c6ccc(F)cc6)ccc45)n3)cc2)CC1.
What is the InChIKey of 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is AKAGBRZFDUGGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8/c1-34-14-16-35(17-15-34)22-8-6-21(7-9-22)31-27-29-13-12-25(32-27)23-18-30-36-26(23)11-10-24(33-36)19-2-4-20(28)5-3-19/h2-13,18H,14-17H2,1H3,(H,29,31,32).
What are the key properties of 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 480.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10238877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).