7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine

C37H39Cl2N7 — CID 126574934

IUPAC7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine
SMILESCN1CCN(c2cccc(N3CCN(Cc4ccc(C(Nc5ccnc6cc(Cl)ccc56)c5cccc(Cl)c5)cc4)CC3)n2)CC1
InChIInChI=1S/C37H39Cl2N7/c1-43-16-20-45(21-17-43)35-6-3-7-36(42-35)46-22-18-44(19-23-46)26-27-8-10-28(11-9-27)37(29-4-2-5-30(38)24-29)41-33-14-15-40-34-25-31(39)12-13-32(33)34/h2-15,24-25,37H,16-23,26H2,1H3,(H,40,41)
InChIKeyAOKYCORTLWZWHY-UHFFFAOYSA-N
MW652.67 g/mol
LogP7.21
Rot. Bonds8

About 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine

7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine (PubChem CID 126574934) has the molecular formula C37H39Cl2N7 and a molecular weight of 652.67 g/mol. Its IUPAC name is 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine
PubChem CID126574934
Molecular FormulaC37H39Cl2N7
Molecular Weight652.67 g/mol
Exact Mass651.26
IUPAC Name7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine
SMILESCN1CCN(c2cccc(N3CCN(Cc4ccc(C(Nc5ccnc6cc(Cl)ccc56)c5cccc(Cl)c5)cc4)CC3)n2)CC1
InChIInChI=1S/C37H39Cl2N7/c1-43-16-20-45(21-17-43)35-6-3-7-36(42-35)46-22-18-44(19-23-46)26-27-8-10-28(11-9-27)37(29-4-2-5-30(38)24-29)41-33-14-15-40-34-25-31(39)12-13-32(33)34/h2-15,24-25,37H,16-23,26H2,1H3,(H,40,41)
InChIKeyAOKYCORTLWZWHY-UHFFFAOYSA-N
XLogP7.21
TPSA50.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

7-chloro-N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]quinolin-4-amine
CID 25003794
7-chloro-N-[4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]quinolin-4-amine
CID 44572763
4-(4-benzylpiperazin-1-yl)-7-chloroquinoline
CID 9114059
N-(7-chloroquinolin-4-yl)-N'-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-morpholin-4-ylpyrimidin-2-yl)propane-1,3-diamine;N-(7-chloroquinolin-4-yl)-N'-(4-piperidin-1-ylpyrimidin-2-yl)propane-1,3-diamine
CID 163681352
N-[(3-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxyquinolin-8-amine
CID 162649779
7-chloro-N-[(2R)-3-methylbutan-2-yl]quinolin-4-amine
CID 28826141
7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]quinoline
CID 123684098
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-7-chloroquinolin-4-amine
CID 46929448
(2R)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590558
(2S)-2-[(7-chloroquinolin-4-yl)amino]butan-1-ol
CID 44590559
bis(N-benzyl-2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)ethanamine);[4-[[2-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]ethylamino]-(4-ethylphenyl)methyl]phenyl]methanol
CID 160792467
3-[(7-chloroquinolin-4-yl)amino]-5-(4-methylpiperazin-1-yl)phenol
CID 53250970

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine (CID 126574934) is 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine is CN1CCN(c2cccc(N3CCN(Cc4ccc(C(Nc5ccnc6cc(Cl)ccc56)c5cccc(Cl)c5)cc4)CC3)n2)CC1.
What is the InChIKey of 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine?
The InChIKey is AOKYCORTLWZWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39Cl2N7/c1-43-16-20-45(21-17-43)35-6-3-7-36(42-35)46-22-18-44(19-23-46)26-27-8-10-28(11-9-27)37(29-4-2-5-30(38)24-29)41-33-14-15-40-34-25-31(39)12-13-32(33)34/h2-15,24-25,37H,16-23,26H2,1H3,(H,40,41).
What are the key properties of 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine?
7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine has a molecular weight of 652.67 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(3-chlorophenyl)-[4-[[4-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]methyl]quinolin-4-amine is sourced from PubChem (CID 126574934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).