4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine

C24H17ClN6O2 — CID 6539428

IUPAC4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
SMILESClc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H17ClN6O2/c25-16-5-3-15(4-6-16)23-22(19-2-1-10-27-31(19)30-23)18-9-11-26-24(29-18)28-17-7-8-20-21(14-17)33-13-12-32-20/h1-11,14H,12-13H2,(H,26,28,29)
InChIKeySALHUFFLOPHDJC-UHFFFAOYSA-N
MW456.89 g/mol
LogP5.02
Rot. Bonds4

About 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine

4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine (PubChem CID 6539428) has the molecular formula C24H17ClN6O2 and a molecular weight of 456.89 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
PubChem CID6539428
Molecular FormulaC24H17ClN6O2
Molecular Weight456.89 g/mol
Exact Mass456.11
IUPAC Name4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine
SMILESClc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1
InChIInChI=1S/C24H17ClN6O2/c25-16-5-3-15(4-6-16)23-22(19-2-1-10-27-31(19)30-23)18-9-11-26-24(29-18)28-17-7-8-20-21(14-17)33-13-12-32-20/h1-11,14H,12-13H2,(H,26,28,29)
InChIKeySALHUFFLOPHDJC-UHFFFAOYSA-N
XLogP5.02
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.89
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 27
CID 6539369
Pyrazolo[1,5-b]pyridazine deriv. 29
CID 6539371
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 26
CID 6539368
Pyrazolo[1,5-b]pyridazine deriv. 62
CID 6539404
Pyrazolo[1,5-b]pyridazine deriv. 67
CID 6539409
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 6539414
Pyrazolo[1,5-b]pyridazine deriv. 80
CID 6539422
Pyrazolo[1,5-b]pyridazine deriv. 91
CID 6539433
Pyrazolo[1,5-b]pyridazine deriv. 95
CID 6539437
Pyrazolo[1,5-b]pyridazine deriv. 97
CID 6539439
Pyrazolo[1,5-b]pyridazine deriv. 101
CID 6539443

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine (CID 6539428) is 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine is Clc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
The InChIKey is SALHUFFLOPHDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O2/c25-16-5-3-15(4-6-16)23-22(19-2-1-10-27-31(19)30-23)18-9-11-26-24(29-18)28-17-7-8-20-21(14-17)33-13-12-32-20/h1-11,14H,12-13H2,(H,26,28,29).
What are the key properties of 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine?
4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine has a molecular weight of 456.89 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).