(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide

C25H33N9O2S — CID 146645223

IUPAC(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc2ncccc2c(N(C)C2C[C@H]3CCC[C@@H](C2)N3S(=O)(=O)N2CC(C#N)C2)n1
InChIInChI=1S/C25H33N9O2S/c1-16(27)9-23(28)30-24-12-22-21(7-4-8-29-22)25(31-24)32(2)20-10-18-5-3-6-19(11-20)34(18)37(35,36)33-14-17(13-26)15-33/h4,7-9,12,17-20H,3,5-6,10-11,14-15,27H2,1-2H3,(H2,28,30,31)/b16-9-/t18-,19+,20?
InChIKeyRXALLFXOYRBWOC-OCTTVYKLSA-N
MW523.67 g/mol
LogP2.00
Rot. Bonds6

About (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide

(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide (PubChem CID 146645223) has the molecular formula C25H33N9O2S and a molecular weight of 523.67 g/mol. Its IUPAC name is (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide
PubChem CID146645223
Molecular FormulaC25H33N9O2S
Molecular Weight523.67 g/mol
Exact Mass523.25
IUPAC Name(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N/c1cc2ncccc2c(N(C)C2C[C@H]3CCC[C@@H](C2)N3S(=O)(=O)N2CC(C#N)C2)n1
InChIInChI=1S/C25H33N9O2S/c1-16(27)9-23(28)30-24-12-22-21(7-4-8-29-22)25(31-24)32(2)20-10-18-5-3-6-19(11-20)34(18)37(35,36)33-14-17(13-26)15-33/h4,7-9,12,17-20H,3,5-6,10-11,14-15,27H2,1-2H3,(H2,28,30,31)/b16-9-/t18-,19+,20?
InChIKeyRXALLFXOYRBWOC-OCTTVYKLSA-N
XLogP2.00
TPSA157.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide with MolForge

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Related Compounds

1-[[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 140802135
1-[[3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 166770167
1-[[(1S,5R)-7-[[7-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-1,6-naphthyridin-5-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]sulfonyl]azetidine-3-carbonitrile
CID 146645214
4-[6-[[(Z)-1,3-diaminobut-2-enylidene]amino]-1,7-naphthyridin-8-yl]-1-methoxycyclohexane-1-carboxylic acid
CID 155329737
2-[cyclopentyl(methyl)amino]pyridine-3-carboxamide
CID 67508458
3-[2,6-diethyl-4-[methyl-[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]piperidin-1-yl]propanenitrile
CID 146645809
(3R)-3-cyano-N-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]pyrrolidine-1-sulfonamide
CID 78324438
3-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 62301035
ethyl 4-[cyclohexyl(methyl)amino]quinazoline-2-carboxylate
CID 45107020
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
5-N-[(1S,5S)-9-[(5-fluoro-3-pyridinyl)sulfonyl]-9-azabicyclo[3.3.1]nonan-3-yl]-7-N-(5-methyl-1H-pyrazol-3-yl)-1,6-naphthyridine-5,7-diamine
CID 146259504
N-[1-[3-amino-6-fluoro-5-(trifluoromethyl)-2-pyridinyl]-1-(2-cyanocyclopentyl)ethyl]quinoline-6-carboxamide
CID 168750179

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide (CID 146645223) is (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide is C/C(N)=C/C(N)=N/c1cc2ncccc2c(N(C)C2C[C@H]3CCC[C@@H](C2)N3S(=O)(=O)N2CC(C#N)C2)n1.
What is the InChIKey of (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide?
The InChIKey is RXALLFXOYRBWOC-OCTTVYKLSA-N. The full InChI is InChI=1S/C25H33N9O2S/c1-16(27)9-23(28)30-24-12-22-21(7-4-8-29-22)25(31-24)32(2)20-10-18-5-3-6-19(11-20)34(18)37(35,36)33-14-17(13-26)15-33/h4,7-9,12,17-20H,3,5-6,10-11,14-15,27H2,1-2H3,(H2,28,30,31)/b16-9-/t18-,19+,20?.
What are the key properties of (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide?
(Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide has a molecular weight of 523.67 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[5-[[(1R,5S)-9-(3-cyanoazetidin-1-yl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,6-naphthyridin-7-yl]but-2-enimidamide is sourced from PubChem (CID 146645223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).