6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one

C24H25FN8O3 — CID 129057375

IUPAC6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)c(F)c(-n2nc(-c3nc(-c4cnn(C5CCNCC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C24H25FN8O3/c1-35-16-9-19(22(25)20(10-16)36-2)33-21(34)4-3-17(31-33)23-24(26)28-12-18(30-23)14-11-29-32(13-14)15-5-7-27-8-6-15/h3-4,9-13,15,27H,5-8H2,1-2H3,(H2,26,28)
InChIKeyYXTHFMOUCQZVJH-UHFFFAOYSA-N
MW492.52 g/mol
LogP2.22
Rot. Bonds6

About 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one

6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one (PubChem CID 129057375) has the molecular formula C24H25FN8O3 and a molecular weight of 492.52 g/mol. Its IUPAC name is 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one
PubChem CID129057375
Molecular FormulaC24H25FN8O3
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one
SMILESCOc1cc(OC)c(F)c(-n2nc(-c3nc(-c4cnn(C5CCNCC5)c4)cnc3N)ccc2=O)c1
InChIInChI=1S/C24H25FN8O3/c1-35-16-9-19(22(25)20(10-16)36-2)33-21(34)4-3-17(31-33)23-24(26)28-12-18(30-23)14-11-29-32(13-14)15-5-7-27-8-6-15/h3-4,9-13,15,27H,5-8H2,1-2H3,(H2,26,28)
InChIKeyYXTHFMOUCQZVJH-UHFFFAOYSA-N
XLogP2.22
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-N-propan-2-ylethane-1,2-diamine
CID 71558885
5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 89534029
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]ethane-1,2-diamine
CID 89534049
N-[3-(6-amino-2-pyridinyl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 67466417
N-[3-(5-aminopyrazin-2-yl)prop-2-ynyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 68208938
2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-(4-methyl-2-pyridinyl)acetamide
CID 68209174
5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 71559039
(5S)-5-[(2-fluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 72202471
N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N-methyl-N'-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]ethane-1,2-diamine
CID 72550097
(5S)-5-[(2,6-difluoro-3,5-dimethoxy-N-[7-(1-methylpyrazol-4-yl)pteridin-2-yl]anilino)methyl]pyrrolidin-2-one
CID 72550311
N-(2-fluoro-3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)-7-(1-methylpyrazol-4-yl)pteridin-2-amine
CID 72550314
US10040790, Example 8
CID 86300847

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one?
The IUPAC name of 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one (CID 129057375) is 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one is COc1cc(OC)c(F)c(-n2nc(-c3nc(-c4cnn(C5CCNCC5)c4)cnc3N)ccc2=O)c1.
What is the InChIKey of 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one?
The InChIKey is YXTHFMOUCQZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3/c1-35-16-9-19(22(25)20(10-16)36-2)33-21(34)4-3-17(31-33)23-24(26)28-12-18(30-23)14-11-29-32(13-14)15-5-7-27-8-6-15/h3-4,9-13,15,27H,5-8H2,1-2H3,(H2,26,28).
What are the key properties of 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one?
6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one has a molecular weight of 492.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-6-(1-piperidin-4-ylpyrazol-4-yl)pyrazin-2-yl]-2-(2-fluoro-3,5-dimethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 129057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).