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

C24H28N8O — CID 10310395

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIInChI=1S/C24H28N8O/c1-17(2)33-23-9-8-22-20(16-26-32(22)29-23)21-10-11-25-24(28-21)27-18-4-6-19(7-5-18)31-14-12-30(3)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H,25,27,28)
InChIKeyAJLPDJZYNSSQJO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.47
Rot. Bonds6

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 10310395) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID10310395
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1
InChIInChI=1S/C24H28N8O/c1-17(2)33-23-9-8-22-20(16-26-32(22)29-23)21-10-11-25-24(28-21)27-18-4-6-19(7-5-18)31-14-12-30(3)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H,25,27,28)
InChIKeyAJLPDJZYNSSQJO-UHFFFAOYSA-N
XLogP3.47
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 10310395) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CCN(C)CC5)cc4)n3)cnn2n1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is AJLPDJZYNSSQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-17(2)33-23-9-8-22-20(16-26-32(22)29-23)21-10-11-25-24(28-21)27-18-4-6-19(7-5-18)31-14-12-30(3)13-15-31/h4-11,16-17H,12-15H2,1-3H3,(H,25,27,28).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 444.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(6-propan-2-yloxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 10310395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).