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

C23H26F2N6O — CID 176638241

IUPACN-[(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
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCN(C)CC3)ncc12
InChIInChI=1S/C23H26F2N6O/c1-14(16-5-4-6-19-21(16)32-13-23(19,24)25)27-22-17-11-20(31-9-7-30(3)8-10-31)26-12-18(17)15(2)28-29-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,27,29)/t14-/m1/s1
InChIKeyHUWJDEGCNRNSQY-CQSZACIVSA-N
MW440.50 g/mol
LogP3.74
Rot. Bonds4

About 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

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 (PubChem CID 176638241) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176638241
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[(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
SMILESCc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCN(C)CC3)ncc12
InChIInChI=1S/C23H26F2N6O/c1-14(16-5-4-6-19-21(16)32-13-23(19,24)25)27-22-17-11-20(31-9-7-30(3)8-10-31)26-12-18(17)15(2)28-29-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,27,29)/t14-/m1/s1
InChIKeyHUWJDEGCNRNSQY-CQSZACIVSA-N
XLogP3.74
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-3-methylazetidin-3-ol
CID 170110748
N-[(1R)-1-(2-fluoro-3-methylphenyl)ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 158039526
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
3-[(S)-amino-[[4-methyl-7-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526732
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
5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-3-(3-hydroxy-3-methylazetidin-1-yl)-8-methyl-1H-pyrido[2,3-d]pyridazin-2-one
CID 170114174
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
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
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
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
7-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159216239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc(N[C@H](C)c2cccc3c2OCC3(F)F)c2cc(N3CCN(C)CC3)ncc12.
What is the InChIKey of 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?
The InChIKey is HUWJDEGCNRNSQY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-14(16-5-4-6-19-21(16)32-13-23(19,24)25)27-22-17-11-20(31-9-7-30(3)8-10-31)26-12-18(17)15(2)28-29-22/h4-6,11-12,14H,7-10,13H2,1-3H3,(H,27,29)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176638241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).