6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine

C32H41FN6 — CID 166787246

IUPAC6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
SMILES[H]/N=C/C(=C(\C)CN(CCC)CCF)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C32H41FN6/c1-5-12-38(13-11-33)23-24(2)31(21-34)27-9-10-28-22-35-32(20-29(28)18-27)36-25(3)26-7-6-8-30(19-26)39-16-14-37(4)15-17-39/h6-10,18-22,34H,3,5,11-17,23H2,1-2,4H3,(H,35,36)/b31-24-,34-21+
InChIKeyRLQNLKLNQZBITB-VFDJWHGVSA-N
MW528.72 g/mol
LogP6.17
Rot. Bonds12

About 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine

6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine (PubChem CID 166787246) has the molecular formula C32H41FN6 and a molecular weight of 528.72 g/mol. Its IUPAC name is 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
PubChem CID166787246
Molecular FormulaC32H41FN6
Molecular Weight528.72 g/mol
Exact Mass528.34
IUPAC Name6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
SMILES[H]/N=C/C(=C(\C)CN(CCC)CCF)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1
InChIInChI=1S/C32H41FN6/c1-5-12-38(13-11-33)23-24(2)31(21-34)27-9-10-28-22-35-32(20-29(28)18-27)36-25(3)26-7-6-8-30(19-26)39-16-14-37(4)15-17-39/h6-10,18-22,34H,3,5,11-17,23H2,1-2,4H3,(H,35,36)/b31-24-,34-21+
InChIKeyRLQNLKLNQZBITB-VFDJWHGVSA-N
XLogP6.17
TPSA58.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine with MolForge

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Related Compounds

6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392368
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
1-[3-[[3-(1-methylpiperidin-4-yl)oxybenzoyl]amino]isoquinolin-6-yl]ethenyl methanimidothioate
CID 145392686
6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
CID 145392223
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414
1-[3-[[4-(2-fluoroethylamino)piperidine-1-carbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate;molecular hydrogen
CID 142562777
N-[1-(2-methyl-1,3-dihydroisoindol-5-yl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166787296
5-[3-[1-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166786936
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577
N-[1-[2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
CID 166787393
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine (CID 166787246) is 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine is [H]/N=C/C(=C(\C)CN(CCC)CCF)c1ccc2cnc(NC(=C)c3cccc(N4CCN(C)CC4)c3)cc2c1.
What is the InChIKey of 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
The InChIKey is RLQNLKLNQZBITB-VFDJWHGVSA-N. The full InChI is InChI=1S/C32H41FN6/c1-5-12-38(13-11-33)23-24(2)31(21-34)27-9-10-28-22-35-32(20-29(28)18-27)36-25(3)26-7-6-8-30(19-26)39-16-14-37(4)15-17-39/h6-10,18-22,34H,3,5,11-17,23H2,1-2,4H3,(H,35,36)/b31-24-,34-21+.
What are the key properties of 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine?
6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine has a molecular weight of 528.72 g/mol, XLogP of 6.17, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-[2-fluoroethyl(propyl)amino]-1-imino-3-methylbut-2-en-2-yl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 166787246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).