N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine

C23H28F2N6 — CID 158316950

IUPACN-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F
InChIInChI=1S/C23H28F2N6/c1-13-7-16(24)8-17(21(13)25)14(2)27-22-18-9-20(26-10-19(18)15(3)28-29-22)31-11-23(4,12-31)30(5)6/h7-10,14H,11-12H2,1-6H3,(H,27,29)/t14-/m1/s1
InChIKeyZSFGAXFGQGRRQM-CQSZACIVSA-N
MW426.52 g/mol
LogP4.23
Rot. Bonds5

About N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine (PubChem CID 158316950) has the molecular formula C23H28F2N6 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
PubChem CID158316950
Molecular FormulaC23H28F2N6
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
SMILESCc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F
InChIInChI=1S/C23H28F2N6/c1-13-7-16(24)8-17(21(13)25)14(2)27-22-18-9-20(26-10-19(18)15(3)28-29-22)31-11-23(4,12-31)30(5)6/h7-10,14H,11-12H2,1-6H3,(H,27,29)/t14-/m1/s1
InChIKeyZSFGAXFGQGRRQM-CQSZACIVSA-N
XLogP4.23
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-ethylpiperazin-1-yl)-N-[(1R)-1-(5-fluoro-2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 157131728
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-[4-amino-6-(trifluoromethyl)-2-pyridinyl]ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 156527357
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
1-[1-[[(S)-amino-(2-fluoro-3-methylphenyl)methyl]amino]-4-methylpyrido[3,4-d]pyridazin-7-yl]-3-methylazetidin-3-ol
CID 156526781
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 157357355
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
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
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-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
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of 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) is N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine is Cc1cc(F)cc([C@@H](C)Nc2nnc(C)c3cnc(N4CC(C)(N(C)C)C4)cc23)c1F.
What is the InChIKey of N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
The InChIKey is ZSFGAXFGQGRRQM-CQSZACIVSA-N. The full InChI is InChI=1S/C23H28F2N6/c1-13-7-16(24)8-17(21(13)25)14(2)27-22-18-9-20(26-10-19(18)15(3)28-29-22)31-11-23(4,12-31)30(5)6/h7-10,14H,11-12H2,1-6H3,(H,27,29)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine has a molecular weight of 426.52 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,5-difluoro-3-methylphenyl)ethyl]-7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158316950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).