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

C23H26N8 — CID 10216381

IUPAC4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C23H26N8/c1-3-19-22(21-5-4-11-25-31(21)28-19)20-10-12-24-23(27-20)26-17-6-8-18(9-7-17)30-15-13-29(2)14-16-30/h4-12H,3,13-16H2,1-2H3,(H,24,26,27)
InChIKeyRBIONWHBBUZDRJ-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.24
Rot. Bonds5

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

4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 10216381) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID10216381
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C23H26N8/c1-3-19-22(21-5-4-11-25-31(21)28-19)20-10-12-24-23(27-20)26-17-6-8-18(9-7-17)30-15-13-29(2)14-16-30/h4-12H,3,13-16H2,1-2H3,(H,24,26,27)
InChIKeyRBIONWHBBUZDRJ-UHFFFAOYSA-N
XLogP3.24
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.24
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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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-[3-butyl-5-methyl-1-[(Z)-propylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142885736
4-[3,5-dimethyl-1-[(Z)-prop-2-enylideneamino]pyrazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 142885734
4-N-(4-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901954
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081126
2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
CID 155568970
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(5-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 141081134
4-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888637
4-(1-cyclohexyltriazol-4-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 162719980
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
4-N-(2,4-dimethylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112902457

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 10216381) is 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is RBIONWHBBUZDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-3-19-22(21-5-4-11-25-31(21)28-19)20-10-12-24-23(27-20)26-17-6-8-18(9-7-17)30-15-13-29(2)14-16-30/h4-12H,3,13-16H2,1-2H3,(H,24,26,27).
What are the key properties of 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 414.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10216381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).