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

C24H28N8O2 — CID 177378751

IUPAC7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESN#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc12
InChIInChI=1S/C24H28N8O2/c25-13-17-18-14-27-31-24(33)21(18)23(30-22(17)29-20-7-2-1-6-19(20)26)28-15-4-3-5-16(12-15)32-8-10-34-11-9-32/h3-5,12,14,19-20H,1-2,6-11,26H2,(H,31,33)(H2,28,29,30)/t19-,20+/m0/s1
InChIKeyPNROZJIOSZGGBL-VQTJNVASSA-N
MW460.54 g/mol
LogP2.45
Rot. Bonds5

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

7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (PubChem CID 177378751) has the molecular formula C24H28N8O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.

Molecular Properties

Compound Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
PubChem CID177378751
Molecular FormulaC24H28N8O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile
SMILESN#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc12
InChIInChI=1S/C24H28N8O2/c25-13-17-18-14-27-31-24(33)21(18)23(30-22(17)29-20-7-2-1-6-19(20)26)28-15-4-3-5-16(12-15)32-8-10-34-11-9-32/h3-5,12,14,19-20H,1-2,6-11,26H2,(H,31,33)(H2,28,29,30)/t19-,20+/m0/s1
InChIKeyPNROZJIOSZGGBL-VQTJNVASSA-N
XLogP2.45
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-(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

Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The IUPAC name of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile (CID 177378751) is 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile.
What is the SMILES notation for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The canonical SMILES for 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is N#Cc1c(N[C@@H]2CCCC[C@@H]2N)nc(Nc2cccc(N3CCOCC3)c2)c2c(=O)[nH]ncc12.
What is the InChIKey of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
The InChIKey is PNROZJIOSZGGBL-VQTJNVASSA-N. The full InChI is InChI=1S/C24H28N8O2/c25-13-17-18-14-27-31-24(33)21(18)23(30-22(17)29-20-7-2-1-6-19(20)26)28-15-4-3-5-16(12-15)32-8-10-34-11-9-32/h3-5,12,14,19-20H,1-2,6-11,26H2,(H,31,33)(H2,28,29,30)/t19-,20+/m0/s1.
What are the key properties of 7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile?
7-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile has a molecular weight of 460.54 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-morpholin-4-ylanilino)-4-oxo-3H-pyrido[3,4-d]pyridazine-8-carbonitrile is sourced from PubChem (CID 177378751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).