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

C22H25N7O — CID 172703449

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one
SMILESN[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc4cccnc34)n1)CNNC2=O
InChIInChI=1S/C22H25N7O/c23-16-7-1-2-8-17(16)26-19-11-14-15(12-25-29-22(14)30)21(28-19)27-18-9-3-5-13-6-4-10-24-20(13)18/h3-6,9-11,16-17,25H,1-2,7-8,12,23H2,(H,29,30)(H2,26,27,28)/t16-,17+/m0/s1
InChIKeyDGQSLJAKFMFFCO-DLBZAZTESA-N
MW403.49 g/mol
LogP2.80
Rot. Bonds4

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

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one (PubChem CID 172703449) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one
PubChem CID172703449
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one
SMILESN[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc4cccnc34)n1)CNNC2=O
InChIInChI=1S/C22H25N7O/c23-16-7-1-2-8-17(16)26-19-11-14-15(12-25-29-22(14)30)21(28-19)27-18-9-3-5-13-6-4-10-24-20(13)18/h3-6,9-11,16-17,25H,1-2,7-8,12,23H2,(H,29,30)(H2,26,27,28)/t16-,17+/m0/s1
InChIKeyDGQSLJAKFMFFCO-DLBZAZTESA-N
XLogP2.80
TPSA116.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[6-[[(1R,2S)-2-aminocyclohexyl]amino]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]amino]phenyl]methanesulfinate
CID 134520711
6-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-fluoro-3-methylanilino)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 53252273
5-amino-6-(quinolin-8-ylamino)pyridine-3-carboxylic acid
CID 81447920
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylindol-4-yl)amino]pyridine-3-carboxamide
CID 67509617
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[2-methanimidoyl-3-(methylamino)anilino]pyridine-3-carboxamide
CID 129192712
2-[[(1S)-2-aminocyclohexyl]amino]-4-(1H-indazol-4-ylamino)pyrimidine-5-carboxamide
CID 67185316
3-methyl-2-N-quinolin-8-ylpyridine-2,5-diamine
CID 62476690
1-N-cyclopentyl-4-N-quinolin-8-ylbenzene-1,4-dicarboxamide
CID 109044532
6-[[(1S,2R)-2-aminocyclohexyl]amino]-4-[[2-(5-morpholin-4-yl-7-oxothieno[3,2-b]thiopyran-3-yl)-1,3-thiazol-5-yl]amino]-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
CID 158193574
2-quinolin-8-ylcyclohexan-1-amine
CID 81224075
4-N-(1,1-dioxothiolan-3-yl)-2-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112895930
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one (CID 172703449) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one is N[C@H]1CCCC[C@H]1Nc1cc2c(c(Nc3cccc4cccnc34)n1)CNNC2=O.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one?
The InChIKey is DGQSLJAKFMFFCO-DLBZAZTESA-N. The full InChI is InChI=1S/C22H25N7O/c23-16-7-1-2-8-17(16)26-19-11-14-15(12-25-29-22(14)30)21(28-19)27-18-9-3-5-13-6-4-10-24-20(13)18/h3-6,9-11,16-17,25H,1-2,7-8,12,23H2,(H,29,30)(H2,26,27,28)/t16-,17+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one has a molecular weight of 403.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(quinolin-8-ylamino)-3,4-dihydro-2H-pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 172703449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).