1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate

C28H32N6S — CID 145392125

IUPAC1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
SMILESC=C(Nc1cc2cc(C(=C)S/C(C)=N/C)ccc2cn1)c1ccnc(N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C28H32N6S/c1-19(22-9-10-30-28(17-22)34-13-11-33(12-14-34)26-7-8-26)32-27-16-25-15-23(5-6-24(25)18-31-27)20(2)35-21(3)29-4/h5-6,9-10,15-18,26H,1-2,7-8,11-14H2,3-4H3,(H,31,32)/b29-21+
InChIKeyLBMBVMGCKMZYPB-XHLNEMQHSA-N
MW484.67 g/mol
LogP5.75
Rot. Bonds7

About 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate

1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate (PubChem CID 145392125) has the molecular formula C28H32N6S and a molecular weight of 484.67 g/mol. Its IUPAC name is 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate.

Molecular Properties

Compound Name1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
PubChem CID145392125
Molecular FormulaC28H32N6S
Molecular Weight484.67 g/mol
Exact Mass484.24
IUPAC Name1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
SMILESC=C(Nc1cc2cc(C(=C)S/C(C)=N/C)ccc2cn1)c1ccnc(N2CCN(C3CC3)CC2)c1
InChIInChI=1S/C28H32N6S/c1-19(22-9-10-30-28(17-22)34-13-11-33(12-14-34)26-7-8-26)32-27-16-25-15-23(5-6-24(25)18-31-27)20(2)35-21(3)29-4/h5-6,9-10,15-18,26H,1-2,7-8,11-14H2,3-4H3,(H,31,32)/b29-21+
InChIKeyLBMBVMGCKMZYPB-XHLNEMQHSA-N
XLogP5.75
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 145392566
6-[(3E)-4-(dimethylamino)penta-1,3-dien-3-yl]-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786865
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
1-[3-[1-[(4S)-4-(dimethylamino)-3-fluoropiperidin-1-yl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 142563090
1-[3-[[4-(4-methylpiperazin-1-yl)cyclohexanecarbonyl]amino]isoquinolin-6-yl]ethenyl ethanimidothioate
CID 142562931
N-methyl-5-[3-[1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]-1,3-thiazol-2-amine
CID 166787436
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414
N',N'-dimethyl-N-[4-[1-[[6-(1-prop-1-en-2-ylsulfanylethenyl)isoquinolin-3-yl]amino]ethenyl]-2-pyridinyl]ethane-1,2-diamine;ethane
CID 145392832
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
ethanimidoyl 3-[[2-(2,7-diazaspiro[3.5]nonan-7-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 166787357
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
CID 134399511
carbamimidoyl 3-[[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]amino]isoquinoline-6-carboximidothioate
CID 155617577

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The IUPAC name of 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate (CID 145392125) is 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate.
What is the SMILES notation for 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The canonical SMILES for 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate is C=C(Nc1cc2cc(C(=C)S/C(C)=N/C)ccc2cn1)c1ccnc(N2CCN(C3CC3)CC2)c1.
What is the InChIKey of 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
The InChIKey is LBMBVMGCKMZYPB-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H32N6S/c1-19(22-9-10-30-28(17-22)34-13-11-33(12-14-34)26-7-8-26)32-27-16-25-15-23(5-6-24(25)18-31-27)20(2)35-21(3)29-4/h5-6,9-10,15-18,26H,1-2,7-8,11-14H2,3-4H3,(H,31,32)/b29-21+.
What are the key properties of 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate?
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate has a molecular weight of 484.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate is sourced from PubChem (CID 145392125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).