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

C20H24N6O — CID 155554781

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3cn[nH]c(=O)c23)c1
InChIInChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-26-20(18)27)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-11,15-16H,2-3,7-8,21H2,1H3,(H,26,27)(H2,23,24,25)/t15-,16+/m0/s1
InChIKeyUSOMMSHSFFBVGU-JKSUJKDBSA-N
MW364.45 g/mol
LogP3.05
Rot. Bonds4

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

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (PubChem CID 155554781) has the molecular formula C20H24N6O and a molecular weight of 364.45 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
PubChem CID155554781
Molecular FormulaC20H24N6O
Molecular Weight364.45 g/mol
Exact Mass364.20
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3cn[nH]c(=O)c23)c1
InChIInChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-26-20(18)27)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-11,15-16H,2-3,7-8,21H2,1H3,(H,26,27)(H2,23,24,25)/t15-,16+/m0/s1
InChIKeyUSOMMSHSFFBVGU-JKSUJKDBSA-N
XLogP3.05
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-[[(1R,2S)-2-aminocyclohexyl]amino]-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-{[(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-((1R,2S)-2-Aminocyclohexylamino)-7-fluoro-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53252274
6-[(2-Aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide
CID 9949798
N-biphenyl-3-yl-2-[(pyridin-4-ylmethyl)-amino]-nicotinamide
CID 9970036
(S)-N-(2-aminophenyl)-6-(3-benzylpiperazin-1-yl)nicotinamide
CID 16662752
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-benzyl-2-methylpiperazine-1-carboxamide
CID 16662813
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methyl-N-((S)-1-phenylethyl)piperazine-1-carboxamide
CID 16662873
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methyl-N-((R)-1-phenylethyl)piperazine-1-carboxamide
CID 16662874
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

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one (CID 155554781) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)cc3cn[nH]c(=O)c23)c1.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
The InChIKey is USOMMSHSFFBVGU-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)23-19-18-13(11-22-26-20(18)27)10-17(25-19)24-16-8-3-2-7-15(16)21/h4-6,9-11,15-16H,2-3,7-8,21H2,1H3,(H,26,27)(H2,23,24,25)/t15-,16+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one has a molecular weight of 364.45 g/mol, XLogP of 3.05, 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]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one is sourced from PubChem (CID 155554781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).