7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile

C26H32N8O2 — CID 172638984

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESC[C@@H]1CN(c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c4cn[nH]c(=O)c34)c2)C[C@H](C)O1
InChIInChI=1S/C26H32N8O2/c1-15-13-34(14-16(2)36-15)18-7-5-6-17(10-18)30-25-23-20(12-29-33-26(23)35)19(11-27)24(32-25)31-22-9-4-3-8-21(22)28/h5-7,10,12,15-16,21-22H,3-4,8-9,13-14,28H2,1-2H3,(H,33,35)(H2,30,31,32)/t15-,16+,21-,22+/m0/s1
InChIKeyKGWLGIOZFOBIIA-VYXDICFBSA-N
MW488.60 g/mol
LogP3.23
Rot. Bonds5

About 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (PubChem CID 172638984) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
PubChem CID172638984
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESC[C@@H]1CN(c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c4cn[nH]c(=O)c34)c2)C[C@H](C)O1
InChIInChI=1S/C26H32N8O2/c1-15-13-34(14-16(2)36-15)18-7-5-6-17(10-18)30-25-23-20(12-29-33-26(23)35)19(11-27)24(32-25)31-22-9-4-3-8-21(22)28/h5-7,10,12,15-16,21-22H,3-4,8-9,13-14,28H2,1-2H3,(H,33,35)(H2,30,31,32)/t15-,16+,21-,22+/m0/s1
InChIKeyKGWLGIOZFOBIIA-VYXDICFBSA-N
XLogP3.23
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile 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
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-(4-methylpiperazin-1-yl)anilino]-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378749
7-[[(1R,2S)-2-aminocyclohexyl]amino]-8-fluoro-5-(3-morpholin-4-ylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 177378750
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 177378751
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
CID 177378752
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 69284069
5-Fluoro-6-[methyl-[2-(methylamino)cyclohexyl]amino]-2-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 123326145
[5-Carbamoyl-3-fluoro-6-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
CID 123768220
5-fluoro-6-[[(2S)-2-(methylamino)cyclohexyl]amino]-2-(3-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 129192172
5-fluoro-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[methyl-[(4R)-3-(methylamino)oxan-4-yl]amino]pyridine-3-carboxamide
CID 129192654
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-cyano-2-(3-fluoro-4-morpholin-4-ylanilino)pyridine-3-carboxamide
CID 140097594

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (CID 172638984) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is C[C@@H]1CN(c2cccc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)c(C#N)c4cn[nH]c(=O)c34)c2)C[C@H](C)O1.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The InChIKey is KGWLGIOZFOBIIA-VYXDICFBSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-15-13-34(14-16(2)36-15)18-7-5-6-17(10-18)30-25-23-20(12-29-33-26(23)35)19(11-27)24(32-25)31-22-9-4-3-8-21(22)28/h5-7,10,12,15-16,21-22H,3-4,8-9,13-14,28H2,1-2H3,(H,33,35)(H2,30,31,32)/t15-,16+,21-,22+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile has a molecular weight of 488.60 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is sourced from PubChem (CID 172638984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).