6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

C26H25F2N5 — CID 166093555

IUPAC6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
SMILESC=C1NC=Cc2cc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C26H25F2N5/c1-16-24-18(7-8-30-16)13-19(14-23(24)27)22-15-21(25(28)31-26(22)29)17-3-5-20(6-4-17)33-11-9-32(2)10-12-33/h3-8,13-15,30H,1,9-12H2,2H3,(H2,29,31)
InChIKeyNITOIRVKJJRJKR-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.57
Rot. Bonds3

About 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine

6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (PubChem CID 166093555) has the molecular formula C26H25F2N5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
PubChem CID166093555
Molecular FormulaC26H25F2N5
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine
SMILESC=C1NC=Cc2cc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)c(F)nc3N)cc(F)c21
InChIInChI=1S/C26H25F2N5/c1-16-24-18(7-8-30-16)13-19(14-23(24)27)22-15-21(25(28)31-26(22)29)17-3-5-20(6-4-17)33-11-9-32(2)10-12-33/h3-8,13-15,30H,1,9-12H2,2H3,(H2,29,31)
InChIKeyNITOIRVKJJRJKR-UHFFFAOYSA-N
XLogP4.57
TPSA57.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.57
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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Related Compounds

N-(4-(4-(2-fluorophenyl)piperazin-1-yl)butyl)-5-phenylpyridin-2-amine
CID 11668565
6-{4-[2-(4-Phenethyl-piperazin-1-yl)-ethyl]-phenyl}-pyridin-2-ylamine
CID 15512769
6-[2-[3-Fluoro-5-[4-(methylaminomethyl)phenyl]phenyl]ethyl]-4-methylpyridin-2-amine
CID 137637529
N-(3-fluorophenyl)-1-[3-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-2-pyridinyl]piperidin-4-amine
CID 168274082
6-(2-{2,3-Difluoro-5-[2-(4-methylpiperazin-1-yl)ethyl]phenyl}ethyl)-4-methylpyridin-2-amine
CID 157833848
3-[4-(4-Methylpiperazin-1-yl)phenyl]-5-(3,4,5-trifluorophenyl)pyridin-2-amine
CID 44525555
N-(4,6-dimethylpyridin-2-yl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 134429278
4-(4-Fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,4,5,6-tetrahydrobenzo[h]quinazoline
CID 45484806
US20240059691, Example 2181
CID 171362768
US20240059691, Example 2182
CID 171362769
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
CID 117086312
1-[4-(6-Amino-2-pyridinyl)-2-fluorophenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 178299097

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine (CID 166093555) is 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is C=C1NC=Cc2cc(-c3cc(-c4ccc(N5CCN(C)CC5)cc4)c(F)nc3N)cc(F)c21.
What is the InChIKey of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
The InChIKey is NITOIRVKJJRJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5/c1-16-24-18(7-8-30-16)13-19(14-23(24)27)22-15-21(25(28)31-26(22)29)17-3-5-20(6-4-17)33-11-9-32(2)10-12-33/h3-8,13-15,30H,1,9-12H2,2H3,(H2,29,31).
What are the key properties of 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine?
6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine has a molecular weight of 445.52 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(8-fluoro-1-methylidene-2H-isoquinolin-6-yl)-5-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 166093555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).