7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile

C21H23N7O — CID 138393287

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1
InChIInChI=1S/C21H23N7O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-28-21(18)29)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,11,16-17H,2-3,7-8,23H2,1H3,(H,28,29)(H2,25,26,27)/t16-,17+/m0/s1
InChIKeyVFVLUXBYMUKJIJ-DLBZAZTESA-N
MW389.46 g/mol
LogP2.92
Rot. Bonds4

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (PubChem CID 138393287) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
PubChem CID138393287
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1
InChIInChI=1S/C21H23N7O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-28-21(18)29)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,11,16-17H,2-3,7-8,23H2,1H3,(H,28,29)(H2,25,26,27)/t16-,17+/m0/s1
InChIKeyVFVLUXBYMUKJIJ-DLBZAZTESA-N
XLogP2.92
TPSA132.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 69284028
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(3-methylanilino)-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridine-7-carbonitrile
CID 53250673
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
6-((1R,2S)-2-aminocyclohexylamino)-2-(m-tolylamino)nicotinamide
CID 44565885
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-methyl-4-(3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 58317600
6-[(2-aminocyclohexyl)amino]-8-(3-methylanilino)-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 123328993
3-[6-(3,5-dimethylphenyl)-5-[[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]methyl]-4-oxopyrido[2,3-d]pyrimidin-3-yl]benzonitrile
CID 140762406
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
5-Cyano-6-(cyclohexylamino)-2-(3-methylanilino)pyridine-3-carboxamide
CID 155524823
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-bromo-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155525990

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (CID 138393287) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(C#N)c3cn[nH]c(=O)c23)c1.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The InChIKey is VFVLUXBYMUKJIJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H23N7O/c1-12-5-4-6-13(9-12)25-20-18-15(11-24-28-21(18)29)14(10-22)19(27-20)26-17-8-3-2-7-16(17)23/h4-6,9,11,16-17H,2-3,7-8,23H2,1H3,(H,28,29)(H2,25,26,27)/t16-,17+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile has a molecular weight of 389.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is sourced from PubChem (CID 138393287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).