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

C28H33N5 — CID 145392223

IUPAC6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/C)N(C)/C(C)=C/C)ccc2cn1)c1ccnc(N2CCCC2)c1
InChIInChI=1S/C28H33N5/c1-6-20(3)32(5)26(7-2)23-10-11-24-19-30-27(17-25(24)16-23)31-21(4)22-12-13-29-28(18-22)33-14-8-9-15-33/h6-7,10-13,16-19H,4,8-9,14-15H2,1-3,5H3,(H,30,31)/b20-6+,26-7-
InChIKeyPTPKIAZNIPFMRD-NXVRYVQESA-N
MW439.61 g/mol
LogP6.53
Rot. Bonds7

About 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

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 (PubChem CID 145392223) has the molecular formula C28H33N5 and a molecular weight of 439.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
PubChem CID145392223
Molecular FormulaC28H33N5
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC Name6-[(Z)-1-[[(E)-but-2-en-2-yl]-methylamino]prop-1-enyl]-N-[1-(2-pyrrolidin-1-yl-4-pyridinyl)ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(/C(=C/C)N(C)/C(C)=C/C)ccc2cn1)c1ccnc(N2CCCC2)c1
InChIInChI=1S/C28H33N5/c1-6-20(3)32(5)26(7-2)23-10-11-24-19-30-27(17-25(24)16-23)31-21(4)22-12-13-29-28(18-22)33-14-8-9-15-33/h6-7,10-13,16-19H,4,8-9,14-15H2,1-3,5H3,(H,30,31)/b20-6+,26-7-
InChIKeyPTPKIAZNIPFMRD-NXVRYVQESA-N
XLogP6.53
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[3-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenylamino]isoquinolin-6-yl]ethenyl N-methylethanimidothioate
CID 145392125
N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-amine
CID 142575414
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-N-[1-[3-(4-methylpiperazin-1-yl)phenyl]ethenyl]isoquinolin-3-amine
CID 145392368
6-[(Z)-1-[ethenyl(methyl)amino]prop-1-enyl]-7-methyl-N-[1-(2-piperidin-1-yl-4-pyridinyl)ethenyl]-6,7-dihydroisoquinolin-3-amine
CID 166787264
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-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-4-pyridinyl]ethenyl]-6-(1,3-oxazol-5-yl)isoquinolin-3-amine
CID 166787393
N-[1-(1-butylpiperidin-4-yl)ethenyl]-6-[(Z)-1-[methyl(prop-1-en-2-yl)amino]prop-1-enyl]isoquinolin-3-amine
CID 166954399
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
N-[6-[(Z)-2-(dimethylamino)-1-(methylideneamino)ethenyl]isoquinolin-3-yl]-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carboxamide
CID 134399511
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-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 158242384

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Nc1cc2cc(/C(=C/C)N(C)/C(C)=C/C)ccc2cn1)c1ccnc(N2CCCC2)c1.
What is the InChIKey of 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?
The InChIKey is PTPKIAZNIPFMRD-NXVRYVQESA-N. The full InChI is InChI=1S/C28H33N5/c1-6-20(3)32(5)26(7-2)23-10-11-24-19-30-27(17-25(24)16-23)31-21(4)22-12-13-29-28(18-22)33-14-8-9-15-33/h6-7,10-13,16-19H,4,8-9,14-15H2,1-3,5H3,(H,30,31)/b20-6+,26-7-.
What are the key properties of 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?
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 has a molecular weight of 439.61 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145392223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).