N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C23H16F2N6O — CID 6539412

IUPACN-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C23H16F2N6O/c1-32-16-7-4-14(5-8-16)22-21(20-3-2-11-27-31(20)30-22)19-10-12-26-23(29-19)28-15-6-9-17(24)18(25)13-15/h2-13H,1H3,(H,26,28,29)
InChIKeyLKJHBVBZNPEUNP-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.88
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539412) has the molecular formula C23H16F2N6O and a molecular weight of 430.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539412
Molecular FormulaC23H16F2N6O
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC NameN-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C23H16F2N6O/c1-32-16-7-4-14(5-8-16)22-21(20-3-2-11-27-31(20)30-22)19-10-12-26-23(29-19)28-15-6-9-17(24)18(25)13-15/h2-13H,1H3,(H,26,28,29)
InChIKeyLKJHBVBZNPEUNP-UHFFFAOYSA-N
XLogP4.88
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
4-[4-(4,6-dimethylpyrimidin-5-yl)-3-methylphenoxy]-1H-pyrazolo[4,3-c]pyridine
CID 74223726
Ibrutinib N-desacryloyl impurity
CID 58223272
4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 50997747
Sgc-clk-1
CID 6539389
ML347
CID 44577753
Pyrazolo[1,5-b]pyridazine deriv. 27
CID 6539369
Pyrazolo[1,5-b]pyridazine deriv. 29
CID 6539371
5-(4-Methoxyphenyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44556112
3-(4-Methoxy-3-Methylphenyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 56835771
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539412) is N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is COc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is LKJHBVBZNPEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N6O/c1-32-16-7-4-14(5-8-16)22-21(20-3-2-11-27-31(20)30-22)19-10-12-26-23(29-19)28-15-6-9-17(24)18(25)13-15/h2-13H,1H3,(H,26,28,29).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 430.42 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).