7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

C20H23BrN6O — CID 155525990

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Br)c3cn[nH]c(=O)c23)c1
InChIInChI=1S/C20H23BrN6O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-27-20(16)28)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15H,2-3,7-8,22H2,1H3,(H,27,28)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyDFMTVYDZUTUBEA-LSDHHAIUSA-N
MW443.35 g/mol
LogP3.81
Rot. Bonds4

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one

7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 155525990) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID155525990
Molecular FormulaC20H23BrN6O
Molecular Weight443.35 g/mol
Exact Mass442.11
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Br)c3cn[nH]c(=O)c23)c1
InChIInChI=1S/C20H23BrN6O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-27-20(16)28)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15H,2-3,7-8,22H2,1H3,(H,27,28)(H2,24,25,26)/t14-,15+/m0/s1
InChIKeyDFMTVYDZUTUBEA-LSDHHAIUSA-N
XLogP3.81
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one with MolForge

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Related Compounds

7-(((1R,2S)-2-Aminocyclohexyl)amino)-4-oxo-5-(m-tolylamino)-3,4-dihydropyrido[3,4-d]pyridazine-8-carbonitrile
CID 138393287
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
6-((1R,2S)-2-aminocyclohexylamino)-2-(m-tolylamino)nicotinamide
CID 44565885
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 123328993
7-[(2-aminocyclohexyl)amino]-8-chloro-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155520028
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155524475
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-(3-methylanilino)-5-phenylpyridine-3-carboxamide
CID 155541167
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155554781
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-2H-2,7-naphthyridin-1-one
CID 155560050
7-[(2-aminocyclohexyl)amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 138962078
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378746
7-[(2-aminocyclohexyl)amino]-8-fluoro-5-[3-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378749

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (CID 155525990) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(Br)c3cn[nH]c(=O)c23)c1.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is DFMTVYDZUTUBEA-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-11-5-4-6-12(9-11)24-18-16-13(10-23-27-20(16)28)17(21)19(26-18)25-15-8-3-2-7-14(15)22/h4-6,9-10,14-15H,2-3,7-8,22H2,1H3,(H,27,28)(H2,24,25,26)/t14-,15+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 443.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 155525990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).