2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine

C23H26FN5 — CID 143496914

IUPAC2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC=C1NC(=C)c2ccc(C)cc2/C1=C/Nc1ccc(N2CCN(C)CC2)nc1F
InChIInChI=1S/C23H26FN5/c1-15-5-6-18-16(2)26-17(3)20(19(18)13-15)14-25-21-7-8-22(27-23(21)24)29-11-9-28(4)10-12-29/h5-8,13-14,25-26H,2-3,9-12H2,1,4H3/b20-14+
InChIKeyIPVXCFWRTQFLEP-XSFVSMFZSA-N
MW391.49 g/mol
LogP3.82
Rot. Bonds3

About 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine

2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine (PubChem CID 143496914) has the molecular formula C23H26FN5 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine
PubChem CID143496914
Molecular FormulaC23H26FN5
Molecular Weight391.49 g/mol
Exact Mass391.22
IUPAC Name2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine
SMILESC=C1NC(=C)c2ccc(C)cc2/C1=C/Nc1ccc(N2CCN(C)CC2)nc1F
InChIInChI=1S/C23H26FN5/c1-15-5-6-18-16(2)26-17(3)20(19(18)13-15)14-25-21-7-8-22(27-23(21)24)29-11-9-28(4)10-12-29/h5-8,13-14,25-26H,2-3,9-12H2,1,4H3/b20-14+
InChIKeyIPVXCFWRTQFLEP-XSFVSMFZSA-N
XLogP3.82
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The IUPAC name of 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine (CID 143496914) is 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine.
What is the SMILES notation for 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The canonical SMILES for 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine is C=C1NC(=C)c2ccc(C)cc2/C1=C/Nc1ccc(N2CCN(C)CC2)nc1F.
What is the InChIKey of 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine?
The InChIKey is IPVXCFWRTQFLEP-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H26FN5/c1-15-5-6-18-16(2)26-17(3)20(19(18)13-15)14-25-21-7-8-22(27-23(21)24)29-11-9-28(4)10-12-29/h5-8,13-14,25-26H,2-3,9-12H2,1,4H3/b20-14+.
What are the key properties of 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine?
2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine has a molecular weight of 391.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(Z)-(6-methyl-1,3-dimethylideneisoquinolin-4-ylidene)methyl]-6-(4-methylpiperazin-1-yl)pyridin-3-amine is sourced from PubChem (CID 143496914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).