4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile

C23H22Cl2N6O2 — CID 67072582

IUPAC4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile
SMILESN#CC1=C(OC2CCN(c3ncc(C4CC4)cn3)CC2)CC(=O)NN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-20(11-26)21(10-22(32)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9,12-14,17H,1-2,5-8,10H2,(H,29,32)
InChIKeyDBMDAVZUSSQPNT-UHFFFAOYSA-N
MW485.38 g/mol
LogP4.32
Rot. Bonds5

About 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile

4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile (PubChem CID 67072582) has the molecular formula C23H22Cl2N6O2 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile
PubChem CID67072582
Molecular FormulaC23H22Cl2N6O2
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Name4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile
SMILESN#CC1=C(OC2CCN(c3ncc(C4CC4)cn3)CC2)CC(=O)NN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-20(11-26)21(10-22(32)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9,12-14,17H,1-2,5-8,10H2,(H,29,32)
InChIKeyDBMDAVZUSSQPNT-UHFFFAOYSA-N
XLogP4.32
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-(methyliminomethyl)pyridazin-3-one
CID 91388652
2-[4-[[2-(3,4-dichlorophenyl)-1H-pyridazin-5-yl]oxy]piperidin-1-yl]-5-propylpyrimidine
CID 154460847
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(4-methylsulfonylphenyl)pyridin-2-one
CID 25204037
5-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(4-methylsulfonylphenyl)pyridazin-3-one
CID 44621589
4-[5-chloro-4-[[3-(5-cyclopropylpyrimidin-2-yl)-1,3-thiazinan-6-yl]oxy]-2-oxo-1-pyridinyl]-2-fluorobenzonitrile
CID 143928251
1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-ol
CID 58057790
1-(4-bromo-3-fluorophenyl)-4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-6-oxopyridazine-3-carbonitrile
CID 44621178
2,5-difluoro-4-[2-oxo-4-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1H-pyridin-3-yl]benzonitrile
CID 68725826
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-1-(2-fluoro-4-methylsulfonylphenyl)pyridin-2-one
CID 57468389
1-(3,4-dichlorophenyl)-6-oxo-4-piperidin-4-yloxypyridazine-3-carbonitrile;hydrochloride
CID 67446536
3-chloro-5-[5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]pyridine-2-carbonitrile;hydrochloride
CID 130229893
3-[2-[4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]pyrimidin-5-yl]-1,2,4-oxadiazolidin-5-one
CID 171902534

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile?
The IUPAC name of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile (CID 67072582) is 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile.
What is the SMILES notation for 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile?
The canonical SMILES for 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile is N#CC1=C(OC2CCN(c3ncc(C4CC4)cn3)CC2)CC(=O)NN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile?
The InChIKey is DBMDAVZUSSQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2/c24-18-4-3-16(9-19(18)25)31-20(11-26)21(10-22(32)29-31)33-17-5-7-30(8-6-17)23-27-12-15(13-28-23)14-1-2-14/h3-4,9,12-14,17H,1-2,5-8,10H2,(H,29,32).
What are the key properties of 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile?
4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile has a molecular weight of 485.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]oxy-2-(3,4-dichlorophenyl)-6-oxo-1,5-dihydropyridazine-3-carbonitrile is sourced from PubChem (CID 67072582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).