6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine

C42H35Br2ClN8 — CID 159269058

IUPAC6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
SMILESCc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12
InChIInChI=1S/C21H17BrN4.C12H13N3.C9H5BrClN/c1-14-10-17(7-8-23-14)20-5-2-15(12-25-20)13-26-21-19-4-3-18(22)11-16(19)6-9-24-21;1-9-6-11(4-5-14-9)12-3-2-10(7-13)8-15-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-12H,13H2,1H3,(H,24,26);2-6,8H,7,13H2,1H3;1-5H
InChIKeyKXLZBOHEJGWKJJ-UHFFFAOYSA-N
MW847.06 g/mol
LogP10.94
Rot. Bonds6

About 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine

6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine (PubChem CID 159269058) has the molecular formula C42H35Br2ClN8 and a molecular weight of 847.06 g/mol. Its IUPAC name is 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
PubChem CID159269058
Molecular FormulaC42H35Br2ClN8
Molecular Weight847.06 g/mol
Exact Mass844.10
IUPAC Name6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine
SMILESCc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12
InChIInChI=1S/C21H17BrN4.C12H13N3.C9H5BrClN/c1-14-10-17(7-8-23-14)20-5-2-15(12-25-20)13-26-21-19-4-3-18(22)11-16(19)6-9-24-21;1-9-6-11(4-5-14-9)12-3-2-10(7-13)8-15-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-12H,13H2,1H3,(H,24,26);2-6,8H,7,13H2,1H3;1-5H
InChIKeyKXLZBOHEJGWKJJ-UHFFFAOYSA-N
XLogP10.94
TPSA115.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.06
LogP ≤ 510.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-6-(2-methyl-4-pyridinyl)-2,7-naphthyridin-1-amine
CID 72699719
9-bromo-1-chloro-N-[(1R)-2-methyl-1-(trifluoromethyl)propyl]benzo[c]-1,6-naphthyridin-6-amine
CID 59375530
6-bromo-N-(3-chloro-4-fluorophenyl)-4-methyl-3-pyridin-3-ylisoquinolin-1-amine
CID 135127765
1-Bromo-3-tert-butylbenzene;1-bromo-4-tert-butylbenzene;2-bromo-3-chloropyridine;2-bromopyrimidine;2-bromo-4-(trifluoromethyl)pyridine;2-bromo-5-(trifluoromethyl)pyridine;2-bromo-6-(trifluoromethyl)pyridine
CID 173920716
N-(6-bromo-3-pyridinyl)-6-(4-chloro-3-pyridinyl)-5-methyl-3-(2-piperazin-1-ylethyl)-7,8-dihydro-5H-2,6-naphthyridin-1-amine
CID 11753088
5-(3-Bromophenyl)-7-(6-chloro-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine
CID 54243000
9-bromo-1-chloro-3-methyl-N-(pyridin-2-ylmethyl)benzo[c]-1,6-naphthyridin-6-amine
CID 59375549
5-bromo-N-cyclohexyl-4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine
CID 67026595
3,5-dibromo-N-cyclohexyl-4-(1-piperazin-1-yl-2,6-naphthyridin-3-yl)pyridin-2-amine
CID 67026841
5-(3-Bromophenyl)-7-[6-[4-(1-methylpiperazin-2-yl)iminopiperidin-1-yl]-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 70299142
5-(3-Bromophenyl)-7-[6-(pyridin-3-ylmethylamino)-3-pyridinyl]pyrido[2,3-d]pyrimidin-4-amine
CID 70303256
6-(3-chlorophenyl)-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine
CID 71617801

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?
The IUPAC name of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine (CID 159269058) is 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine.
What is the SMILES notation for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?
The canonical SMILES for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine is Cc1cc(-c2ccc(CN)cn2)ccn1.Cc1cc(-c2ccc(CNc3nccc4cc(Br)ccc34)cn2)ccn1.Clc1nccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?
The InChIKey is KXLZBOHEJGWKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4.C12H13N3.C9H5BrClN/c1-14-10-17(7-8-23-14)20-5-2-15(12-25-20)13-26-21-19-4-3-18(22)11-16(19)6-9-24-21;1-9-6-11(4-5-14-9)12-3-2-10(7-13)8-15-12;10-7-1-2-8-6(5-7)3-4-12-9(8)11/h2-12H,13H2,1H3,(H,24,26);2-6,8H,7,13H2,1H3;1-5H.
What are the key properties of 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine?
6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine has a molecular weight of 847.06 g/mol, XLogP of 10.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-chloroisoquinoline;6-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]isoquinolin-1-amine;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 159269058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).