(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine

C25H37FN8 — CID 142575241

IUPAC(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine
SMILESC=C/C(N)=C/N(N)C1CCN(CCF)CC1.CNc1cc2cc(-c3cn(C)n3C)ccc2cn1
InChIInChI=1S/C14H16N4.C11H21FN4/c1-15-14-7-12-6-10(4-5-11(12)8-16-14)13-9-17(2)18(13)3;1-2-10(13)9-16(14)11-3-6-15(7-4-11)8-5-12/h4-9H,1-3H3,(H,15,16);2,9,11H,1,3-8,13-14H2/b;10-9-
InChIKeyNGXYDHCUVULQKC-SVMKZPJVSA-N
MW468.63 g/mol
LogP3.20
Rot. Bonds7

About (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine

(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine (PubChem CID 142575241) has the molecular formula C25H37FN8 and a molecular weight of 468.63 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine
PubChem CID142575241
Molecular FormulaC25H37FN8
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine
SMILESC=C/C(N)=C/N(N)C1CCN(CCF)CC1.CNc1cc2cc(-c3cn(C)n3C)ccc2cn1
InChIInChI=1S/C14H16N4.C11H21FN4/c1-15-14-7-12-6-10(4-5-11(12)8-16-14)13-9-17(2)18(13)3;1-2-10(13)9-16(14)11-3-6-15(7-4-11)8-5-12/h4-9H,1-3H3,(H,15,16);2,9,11H,1,3-8,13-14H2/b;10-9-
InChIKeyNGXYDHCUVULQKC-SVMKZPJVSA-N
XLogP3.20
TPSA93.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine with MolForge

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Related Compounds

1-(2-fluoroethyl)-N-(6-pyrazin-2-ylisoquinolin-3-yl)piperidine-4-carboxamide
CID 138586292
1-[1-(2-fluoroethyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158091038
1-(4-ethenyl-2-pyridinyl)-N,N-dimethylpiperidin-4-amine;N-methyl-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 145392535
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-propylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954348
4-[(4-ethenylphenyl)methyl]piperidine;N-methyl-6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-amine
CID 145392290
6-(1-cyclopropylpyrazol-4-yl)-N-methylisoquinolin-3-amine
CID 145392399
N-(2,2-difluoroethyl)-1-ethenylpiperidin-4-amine;N-methyl-6-pyridazin-3-ylisoquinolin-3-amine
CID 142575300
ethane;4-(5-ethenyl-3H-pyrrol-2-yl)-1-propan-2-ylpiperidine;N-methyl-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575206
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
1-[1-(2-fluoroethyl)pyrrolidin-3-yl]-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 148624292
6-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-N-[1-(1-ethylpiperidin-4-yl)ethenyl]isoquinolin-3-amine
CID 166954824
6-(3-methylimidazol-4-yl)-N-[3-(4-methylpiperidin-1-yl)prop-1-en-2-yl]isoquinolin-3-amine
CID 166954769

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine?
The IUPAC name of (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine (CID 142575241) is (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine.
What is the SMILES notation for (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine?
The canonical SMILES for (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine is C=C/C(N)=C/N(N)C1CCN(CCF)CC1.CNc1cc2cc(-c3cn(C)n3C)ccc2cn1.
What is the InChIKey of (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine?
The InChIKey is NGXYDHCUVULQKC-SVMKZPJVSA-N. The full InChI is InChI=1S/C14H16N4.C11H21FN4/c1-15-14-7-12-6-10(4-5-11(12)8-16-14)13-9-17(2)18(13)3;1-2-10(13)9-16(14)11-3-6-15(7-4-11)8-5-12/h4-9H,1-3H3,(H,15,16);2,9,11H,1,3-8,13-14H2/b;10-9-.
What are the key properties of (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine?
(1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine has a molecular weight of 468.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-(2-fluoroethyl)piperidin-4-yl]amino]buta-1,3-dien-2-amine;6-(1,2-dimethyldiazet-3-yl)-N-methylisoquinolin-3-amine is sourced from PubChem (CID 142575241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).