6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

C26H25ClN6 — CID 142575592

IUPAC6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncc(Cl)c3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C26H25ClN6/c1-18(19-5-6-29-26(14-19)33-9-7-32(2)8-10-33)31-25-13-22-11-20(3-4-21(22)16-30-25)23-12-24(27)17-28-15-23/h3-6,11-17H,1,7-10H2,2H3,(H,30,31)
InChIKeyWYRRFPDUWROAHH-UHFFFAOYSA-N
MW456.98 g/mol
LogP5.18
Rot. Bonds5

About 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine

6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (PubChem CID 142575592) has the molecular formula C26H25ClN6 and a molecular weight of 456.98 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
PubChem CID142575592
Molecular FormulaC26H25ClN6
Molecular Weight456.98 g/mol
Exact Mass456.18
IUPAC Name6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cncc(Cl)c3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1
InChIInChI=1S/C26H25ClN6/c1-18(19-5-6-29-26(14-19)33-9-7-32(2)8-10-33)31-25-13-22-11-20(3-4-21(22)16-30-25)23-12-24(27)17-28-15-23/h3-6,11-17H,1,7-10H2,2H3,(H,30,31)
InChIKeyWYRRFPDUWROAHH-UHFFFAOYSA-N
XLogP5.18
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.98
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine with MolForge

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Related Compounds

Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
Aminoquinazoline, 18
CID 24863671
2-Methyl-N~1~-[3-(Pyridin-4-Yl)-2,6-Naphthyridin-1-Yl]propane-1,2-Diamine
CID 24996161
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
1-[(2,5-dichlorophenyl)methyl]-7-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46906624
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
3-(2,6-dichlorophenyl)-7-N-[3-(4-methylpiperazin-1-yl)propyl]-1,6-naphthyridine-2,7-diamine
CID 5330142
N-(4-Chloro-7-p-tolyl-isoquinolin-1-yl)-guanidine
CID 44339119
N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)isoquinolin-1-amine
CID 11705395
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine (CID 142575592) is 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cncc(Cl)c3)ccc2cn1)c1ccnc(N2CCN(C)CC2)c1.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
The InChIKey is WYRRFPDUWROAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6/c1-18(19-5-6-29-26(14-19)33-9-7-32(2)8-10-33)31-25-13-22-11-20(3-4-21(22)16-30-25)23-12-24(27)17-28-15-23/h3-6,11-17H,1,7-10H2,2H3,(H,30,31).
What are the key properties of 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine?
6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine has a molecular weight of 456.98 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-N-[1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethenyl]isoquinolin-3-amine is sourced from PubChem (CID 142575592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).