6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol

C24H23ClN4S — CID 162203038

IUPAC6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol
SMILESCS.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1
InChIInChI=1S/C23H19ClN4.CH4S/c24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;1-2/h1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);2H,1H3
InChIKeyZRVIGZFIPXSKRA-UHFFFAOYSA-N
MW435.00 g/mol
LogP4.54
Rot. Bonds2

About 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol

6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol (PubChem CID 162203038) has the molecular formula C24H23ClN4S and a molecular weight of 435.00 g/mol. Its IUPAC name is 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol.

Molecular Properties

Compound Name6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol
PubChem CID162203038
Molecular FormulaC24H23ClN4S
Molecular Weight435.00 g/mol
Exact Mass434.13
IUPAC Name6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol
SMILESCS.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1
InChIInChI=1S/C23H19ClN4.CH4S/c24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;1-2/h1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);2H,1H3
InChIKeyZRVIGZFIPXSKRA-UHFFFAOYSA-N
XLogP4.54
TPSA63.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.00
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N'-hydroxybenzenecarboximidamide;methanethiol
CID 161267017
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzaldehyde;4-N-methylcyclohexane-1,4-diamine
CID 142291189
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 134264280
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-(3-aminopropylamino)methanol
CID 134276920
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
CID 158797792
[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-[4-[(4-methylpiperazin-1-yl)methyl]anilino]methanol
CID 134276914
3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
CID 149205858
4-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]-1H-pyrrolo[2,3-c]pyridin-5-amine;methanethiol
CID 157183778
tert-butyl N-[N'-[4-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]cyclohexyl]carbamimidoyl]carbamate
CID 134276891
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
CID 134264266

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol?
The IUPAC name of 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol (CID 162203038) is 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol.
What is the SMILES notation for 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol?
The canonical SMILES for 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol is CS.Nc1ncc2ccc(Cl)cc2c1C#Cc1ccc(C2=NCC(C3CC3)N2)cc1.
What is the InChIKey of 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol?
The InChIKey is ZRVIGZFIPXSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4.CH4S/c24-18-9-8-17-12-26-22(25)19(20(17)11-18)10-3-14-1-4-16(5-2-14)23-27-13-21(28-23)15-6-7-15;1-2/h1-2,4-5,8-9,11-12,15,21H,6-7,13H2,(H2,25,26)(H,27,28);2H,1H3.
What are the key properties of 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol?
6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol has a molecular weight of 435.00 g/mol, XLogP of 4.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-[4-(5-cyclopropyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]ethynyl]isoquinolin-3-amine;methanethiol is sourced from PubChem (CID 162203038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).