1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine

C23H28FN5 — CID 138579989

IUPAC1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine
SMILESC=C(Nc1cc2cc(C3=CN=C(C)C3)cc(F)c2cn1)N(C)C1CCN(C)CC1
InChIInChI=1S/C23H28FN5/c1-15-9-19(13-25-15)17-10-18-12-23(26-14-21(18)22(24)11-17)27-16(2)29(4)20-5-7-28(3)8-6-20/h10-14,20H,2,5-9H2,1,3-4H3,(H,26,27)
InChIKeyQNPGONMDYLUNJU-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.49
Rot. Bonds5

About 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine

1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine (PubChem CID 138579989) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine
PubChem CID138579989
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine
SMILESC=C(Nc1cc2cc(C3=CN=C(C)C3)cc(F)c2cn1)N(C)C1CCN(C)CC1
InChIInChI=1S/C23H28FN5/c1-15-9-19(13-25-15)17-10-18-12-23(26-14-21(18)22(24)11-17)27-16(2)29(4)20-5-7-28(3)8-6-20/h10-14,20H,2,5-9H2,1,3-4H3,(H,26,27)
InChIKeyQNPGONMDYLUNJU-UHFFFAOYSA-N
XLogP4.49
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine?
The IUPAC name of 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine (CID 138579989) is 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine.
What is the SMILES notation for 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine?
The canonical SMILES for 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine is C=C(Nc1cc2cc(C3=CN=C(C)C3)cc(F)c2cn1)N(C)C1CCN(C)CC1.
What is the InChIKey of 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine?
The InChIKey is QNPGONMDYLUNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5/c1-15-9-19(13-25-15)17-10-18-12-23(26-14-21(18)22(24)11-17)27-16(2)29(4)20-5-7-28(3)8-6-20/h10-14,20H,2,5-9H2,1,3-4H3,(H,26,27).
What are the key properties of 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine?
1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine has a molecular weight of 393.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[8-fluoro-6-(2-methyl-3H-pyrrol-4-yl)isoquinolin-3-yl]-1-N'-methyl-1-N'-(1-methylpiperidin-4-yl)ethene-1,1-diamine is sourced from PubChem (CID 138579989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).