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

C21H22N8 — CID 10126509

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIInChI=1S/C21H22N8/c1-27-11-13-28(14-12-27)17-6-4-16(5-7-17)25-21-22-10-8-19(26-21)18-15-24-29-20(18)3-2-9-23-29/h2-10,15H,11-14H2,1H3,(H,22,25,26)
InChIKeyAUAUBVTWWCYNPP-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.68
Rot. Bonds4

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 10126509) has the molecular formula C21H22N8 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID10126509
Molecular FormulaC21H22N8
Molecular Weight386.46 g/mol
Exact Mass386.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1
InChIInChI=1S/C21H22N8/c1-27-11-13-28(14-12-27)17-6-4-16(5-7-17)25-21-22-10-8-19(26-21)18-15-24-29-20(18)3-2-9-23-29/h2-10,15H,11-14H2,1H3,(H,22,25,26)
InChIKeyAUAUBVTWWCYNPP-UHFFFAOYSA-N
XLogP2.68
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.68
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

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CID 118023034
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Amredobresib
CID 76072013
Ldn-212854
CID 60182388
Ruserontinib
CID 54760385
Pyrazolo[1,5-b]pyridazine deriv. 20
CID 6539362
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 36
CID 6539378
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 10126509) is N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is CN1CCN(c2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is AUAUBVTWWCYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8/c1-27-11-13-28(14-12-27)17-6-4-16(5-7-17)25-21-22-10-8-19(26-21)18-15-24-29-20(18)3-2-9-23-29/h2-10,15H,11-14H2,1H3,(H,22,25,26).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 386.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 10126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).