7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C24H31FN6 — CID 157131728

IUPAC7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cc(F)cc(C)c4C)nnc(C)c3cn2)CC1
InChIInChI=1S/C24H31FN6/c1-6-30-7-9-31(10-8-30)23-13-21-22(14-26-23)18(5)28-29-24(21)27-17(4)20-12-19(25)11-15(2)16(20)3/h11-14,17H,6-10H2,1-5H3,(H,27,29)/t17-/m1/s1
InChIKeyHHTAGNPNNBDAJR-QGZVFWFLSA-N
MW422.55 g/mol
LogP4.40
Rot. Bonds5

About 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine

7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 157131728) has the molecular formula C24H31FN6 and a molecular weight of 422.55 g/mol. Its IUPAC name is 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound Name7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID157131728
Molecular FormulaC24H31FN6
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCCN1CCN(c2cc3c(N[C@H](C)c4cc(F)cc(C)c4C)nnc(C)c3cn2)CC1
InChIInChI=1S/C24H31FN6/c1-6-30-7-9-31(10-8-30)23-13-21-22(14-26-23)18(5)28-29-24(21)27-17(4)20-12-19(25)11-15(2)16(20)3/h11-14,17H,6-10H2,1-5H3,(H,27,29)/t17-/m1/s1
InChIKeyHHTAGNPNNBDAJR-QGZVFWFLSA-N
XLogP4.40
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 158316950
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159702275
3-[(1R)-1-[[7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2,5-difluorobenzonitrile
CID 156527168
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167607198
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167638411
N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-4-methyl-7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)pyrido[3,4-d]pyridazin-1-amine
CID 159641257
N-[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]-4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-amine
CID 176638241
N-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 156526719
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 156527564
1-[1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]piperidine-4-carboxylic acid
CID 171521653

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine (CID 157131728) is 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is CCN1CCN(c2cc3c(N[C@H](C)c4cc(F)cc(C)c4C)nnc(C)c3cn2)CC1.
What is the InChIKey of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is HHTAGNPNNBDAJR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H31FN6/c1-6-30-7-9-31(10-8-30)23-13-21-22(14-26-23)18(5)28-29-24(21)27-17(4)20-12-19(25)11-15(2)16(20)3/h11-14,17H,6-10H2,1-5H3,(H,27,29)/t17-/m1/s1.
What are the key properties of 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 422.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 157131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).