3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine

C26H29FN4OS — CID 142291159

IUPAC3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine
SMILESCNCCN1CCSCC1.Cc1ccc(C=O)cc1C#Cc1c(N)ncc2ccc(F)cc12
InChIInChI=1S/C19H13FN2O.C7H16N2S/c1-12-2-3-13(11-23)8-14(12)5-7-17-18-9-16(20)6-4-15(18)10-22-19(17)21;1-8-2-3-9-4-6-10-7-5-9/h2-4,6,8-11H,1H3,(H2,21,22);8H,2-7H2,1H3
InChIKeyWFWVTIZMEWDMMB-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.73
Rot. Bonds4

About 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine

3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine (PubChem CID 142291159) has the molecular formula C26H29FN4OS and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine.

Molecular Properties

Compound Name3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine
PubChem CID142291159
Molecular FormulaC26H29FN4OS
Molecular Weight464.61 g/mol
Exact Mass464.20
IUPAC Name3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine
SMILESCNCCN1CCSCC1.Cc1ccc(C=O)cc1C#Cc1c(N)ncc2ccc(F)cc12
InChIInChI=1S/C19H13FN2O.C7H16N2S/c1-12-2-3-13(11-23)8-14(12)5-7-17-18-9-16(20)6-4-15(18)10-22-19(17)21;1-8-2-3-9-4-6-10-7-5-9/h2-4,6,8-11H,1H3,(H2,21,22);8H,2-7H2,1H3
InChIKeyWFWVTIZMEWDMMB-UHFFFAOYSA-N
XLogP3.73
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine?
The IUPAC name of 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine (CID 142291159) is 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine.
What is the SMILES notation for 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine?
The canonical SMILES for 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine is CNCCN1CCSCC1.Cc1ccc(C=O)cc1C#Cc1c(N)ncc2ccc(F)cc12.
What is the InChIKey of 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine?
The InChIKey is WFWVTIZMEWDMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O.C7H16N2S/c1-12-2-3-13(11-23)8-14(12)5-7-17-18-9-16(20)6-4-15(18)10-22-19(17)21;1-8-2-3-9-4-6-10-7-5-9/h2-4,6,8-11H,1H3,(H2,21,22);8H,2-7H2,1H3.
What are the key properties of 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine?
3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine has a molecular weight of 464.61 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-fluoroisoquinolin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-2-thiomorpholin-4-ylethanamine is sourced from PubChem (CID 142291159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).