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

C25H30N8 — CID 10151417

IUPAC4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H30N8/c1-3-4-6-22-24(23-7-5-13-27-33(23)30-22)21-12-14-26-25(29-21)28-19-8-10-20(11-9-19)32-17-15-31(2)16-18-32/h5,7-14H,3-4,6,15-18H2,1-2H3,(H,26,28,29)
InChIKeyFLUPOKVTJQLXSE-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.02
Rot. Bonds7

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

4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 10151417) has the molecular formula C25H30N8 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID10151417
Molecular FormulaC25H30N8
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C25H30N8/c1-3-4-6-22-24(23-7-5-13-27-33(23)30-22)21-12-14-26-25(29-21)28-19-8-10-20(11-9-19)32-17-15-31(2)16-18-32/h5,7-14H,3-4,6,15-18H2,1-2H3,(H,26,28,29)
InChIKeyFLUPOKVTJQLXSE-UHFFFAOYSA-N
XLogP4.02
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118023034
CID 118023034
CID 6603857
CID 6603857
CID 76072013
CID 76072013
CID 54576073
CID 54576073
CID 60182388
CID 60182388
CID 6539362
CID 6539362
CID 6539377
CID 6539377
CID 6539378
CID 6539378
CID 6539379
CID 6539379
CID 25195294
CID 25195294
CID 70984064
CID 70984064
CID 89914568
CID 89914568

Frequently Asked Questions

What is the IUPAC name of 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 10151417) is 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is CCCCc1nn2ncccc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is FLUPOKVTJQLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8/c1-3-4-6-22-24(23-7-5-13-27-33(23)30-22)21-12-14-26-25(29-21)28-19-8-10-20(11-9-19)32-17-15-31(2)16-18-32/h5,7-14H,3-4,6,15-18H2,1-2H3,(H,26,28,29).
What are the key properties of 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 442.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butylpyrazolo[1,5-b]pyridazin-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 10151417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).