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

C25H28N8O2 — CID 177378752

IUPAC7-[[(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
SMILESN#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CC4(COC4)C3)c2)c2c(=O)[nH]ncc12
InChIInChI=1S/C25H28N8O2/c26-9-17-18-10-28-32-24(34)21(18)23(31-22(17)30-20-7-2-1-6-19(20)27)29-15-4-3-5-16(8-15)33-11-25(12-33)13-35-14-25/h3-5,8,10,19-20H,1-2,6-7,11-14,27H2,(H,32,34)(H2,29,30,31)/t19-,20+/m0/s1
InChIKeyVSJNWVXMPPCVCG-VQTJNVASSA-N
MW472.55 g/mol
LogP2.45
Rot. Bonds5

About 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

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 (PubChem CID 177378752) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID177378752
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name7-[[(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
SMILESN#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CC4(COC4)C3)c2)c2c(=O)[nH]ncc12
InChIInChI=1S/C25H28N8O2/c26-9-17-18-10-28-32-24(34)21(18)23(31-22(17)30-20-7-2-1-6-19(20)27)29-15-4-3-5-16(8-15)33-11-25(12-33)13-35-14-25/h3-5,8,10,19-20H,1-2,6-7,11-14,27H2,(H,32,34)(H2,29,30,31)/t19-,20+/m0/s1
InChIKeyVSJNWVXMPPCVCG-VQTJNVASSA-N
XLogP2.45
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155524475
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-3H-pyrido[3,4-d]pyridazin-4-one
CID 155554781
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
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
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
6-(benzylamino)-5-cyano-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide
CID 129192188
2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]-6-[[2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
CID 129192194
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyridine-3-carboxamide
CID 129192195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CC4(COC4)C3)c2)c2c(=O)[nH]ncc12.
What is the InChIKey of 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?
The InChIKey is VSJNWVXMPPCVCG-VQTJNVASSA-N. The full InChI is InChI=1S/C25H28N8O2/c26-9-17-18-10-28-32-24(34)21(18)23(31-22(17)30-20-7-2-1-6-19(20)27)29-15-4-3-5-16(8-15)33-11-25(12-33)13-35-14-25/h3-5,8,10,19-20H,1-2,6-7,11-14,27H2,(H,32,34)(H2,29,30,31)/t19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 2.45, 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is sourced from PubChem (CID 177378752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).