6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine

C27H28ClN5 — CID 134264397

IUPAC6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2CCN2CCCCC2)cc1
InChIInChI=1S/C27H28ClN5/c28-23-10-9-22-19-31-26(29)24(25(22)18-23)11-6-20-4-7-21(8-5-20)27-30-12-15-33(27)17-16-32-13-2-1-3-14-32/h4-5,7-10,18-19H,1-3,12-17H2,(H2,29,31)
InChIKeyKKUJWBQEMSWQBS-UHFFFAOYSA-N
MW458.01 g/mol
LogP4.42
Rot. Bonds4

About 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine

6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine (PubChem CID 134264397) has the molecular formula C27H28ClN5 and a molecular weight of 458.01 g/mol. Its IUPAC name is 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine
PubChem CID134264397
Molecular FormulaC27H28ClN5
Molecular Weight458.01 g/mol
Exact Mass457.20
IUPAC Name6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine
SMILESNc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2CCN2CCCCC2)cc1
InChIInChI=1S/C27H28ClN5/c28-23-10-9-22-19-31-26(29)24(25(22)18-23)11-6-20-4-7-21(8-5-20)27-30-12-15-33(27)17-16-32-13-2-1-3-14-32/h4-5,7-10,18-19H,1-3,12-17H2,(H2,29,31)
InChIKeyKKUJWBQEMSWQBS-UHFFFAOYSA-N
XLogP4.42
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.01
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Chloro-7-p-tolyl-isoquinolin-1-yl)-guanidine
CID 44339119
6-(5-Chloro-2-methyl-benzyl)-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 44283320
(4-Chloro-7-(3-cyanophenyl)isoquinolin-1-yl)guanidine
CID 18771291
N-[4-Chloro-7-(4-cyano-phenyl)-isoquinolin-1-yl]-guanidine
CID 44339441
6-Chloro-4-[2-[4-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264197
6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264281
6-chloro-4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine
CID 134264374
4-[(E)-2-(3-amino-6-chloroisoquinolin-4-yl)ethenyl]-N'-hydroxybenzenecarboximidamide
CID 137645364
N-(4-Chloro-7-phenyl-isoquinolin-1-yl)-guanidine
CID 44339118
3-Chloro-N-(3-pyridin-2-yl-isoquinolin-1-yl)-benzamidine
CID 44351802
6-[[2-(3,4-Dichlorophenyl)ethylamino]methyl]isoquinolin-1-amine
CID 53320703
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide
CID 137638023

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine?
The IUPAC name of 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine (CID 134264397) is 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine.
What is the SMILES notation for 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine?
The canonical SMILES for 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine is Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCCN2CCN2CCCCC2)cc1.
What is the InChIKey of 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine?
The InChIKey is KKUJWBQEMSWQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5/c28-23-10-9-22-19-31-26(29)24(25(22)18-23)11-6-20-4-7-21(8-5-20)27-30-12-15-33(27)17-16-32-13-2-1-3-14-32/h4-5,7-10,18-19H,1-3,12-17H2,(H2,29,31).
What are the key properties of 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine?
6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine has a molecular weight of 458.01 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[4-[1-(2-piperidin-1-ylethyl)-4,5-dihydroimidazol-2-yl]phenyl]ethynyl]isoquinolin-3-amine is sourced from PubChem (CID 134264397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).