5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine

C90H103Br3Cl7N21 — CID 160889942

IUPAC5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.Clc1cc(Cl)cc(C(Cl)c2ccc(Br)cn2)c1
InChIInChI=1S/2C30H34BrCl2N7.C18H28N6.C12H7BrCl3N/c2*1-38(2)11-5-10-34-30-25-6-3-4-7-26(25)36-28(37-30)20-39-12-14-40(15-13-39)29(27-9-8-22(31)19-35-27)21-16-23(32)18-24(33)17-21;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;13-8-1-2-11(17-6-8)12(16)7-3-9(14)5-10(15)4-7/h2*3-4,6-9,16-19,29H,5,10-15,20H2,1-2H3,(H,34,36,37);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-6,12H
InChIKeySODBPPKJPKBBIR-UHFFFAOYSA-N
MW1966.84 g/mol
LogP19.61
Rot. Bonds29

About 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine

5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine (PubChem CID 160889942) has the molecular formula C90H103Br3Cl7N21 and a molecular weight of 1966.84 g/mol. Its IUPAC name is 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound Name5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
PubChem CID160889942
Molecular FormulaC90H103Br3Cl7N21
Molecular Weight1966.84 g/mol
Exact Mass1959.41
IUPAC Name5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.Clc1cc(Cl)cc(C(Cl)c2ccc(Br)cn2)c1
InChIInChI=1S/2C30H34BrCl2N7.C18H28N6.C12H7BrCl3N/c2*1-38(2)11-5-10-34-30-25-6-3-4-7-26(25)36-28(37-30)20-39-12-14-40(15-13-39)29(27-9-8-22(31)19-35-27)21-16-23(32)18-24(33)17-21;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;13-8-1-2-11(17-6-8)12(16)7-3-9(14)5-10(15)4-7/h2*3-4,6-9,16-19,29H,5,10-15,20H2,1-2H3,(H,34,36,37);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-6,12H
InChIKeySODBPPKJPKBBIR-UHFFFAOYSA-N
XLogP19.61
TPSA190.05 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.84
LogP ≤ 519.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine with MolForge

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Related Compounds

5-chloro-N4-((S)-1-(8-chloro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)pyrimidine-2,4-diamine
CID 24944522
(1R)-N'-[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]-1-phenyl-N-(4-quinolin-2-ylbutyl)ethane-1,2-diamine
CID 71602694
N-(4-bromophenyl)-4-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine
CID 127051906
2-(5-chloro-2-fluorophenyl)-N-pyrimidin-4-ylquinolin-4-amine;2-(5-chloro-2-fluorophenyl)-N-quinolin-4-ylquinolin-4-amine;2-(5-chloro-2-fluorophenyl)-N-[3-(trifluoromethyl)-4-pyridinyl]quinolin-4-amine
CID 158237777
4-bromo-6-(5-chloro-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(5-chloro-2-pyridinyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 158406687
4-bromo-6-(5-chloro-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(5-chloro-2-pyridinyl)-N-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 158406688
6-chloro-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;2-(difluoromethyl)-6-fluoro-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;2-(difluoromethyl)-6-fluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6,8-difluoro-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6-fluoro-2-(fluoromethyl)-N-[2-(4-methylphenyl)ethyl]pyrido[2,3-d]pyrimidin-4-amine;6-fluoro-2-(fluoromethyl)-N-[2-(4-methylphenyl)ethyl]quinazolin-4-amine;6-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrido[2,3-d]pyrimidin-4-amine
CID 158750146
bis(N-(6-chloropyrimidin-4-yl)quinolin-7-amine);N-[6-(4-cyclohexa-2,4-dien-1-ylpiperazin-1-yl)pyrimidin-4-yl]quinolin-7-amine;4,6-dichloropyrimidine;1-phenylpiperazine;quinolin-7-amine;4-(trifluoromethyl)piperidine;N-[6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]quinolin-7-amine
CID 158766154
6-[2-[[2-(5-Chloro-2-phenylphenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[[2-(2,4-dichlorophenyl)-5,6-dimethylpyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[[5,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile;6-[2-[[6-methyl-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 158808850
1-N-[4-[4-(tert-butylamino)piperidin-1-yl]-3-methylquinolin-2-yl]-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine;N-tert-butylpiperidin-4-amine;1-N-(4-chloro-3-methylquinolin-2-yl)-3-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 159876932
4-N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]pyrimidine-4,6-diamine;2-(2,5-difluorophenyl)-N-pyridin-4-ylquinolin-4-amine;2-(2-fluorophenyl)-N-pyridin-4-ylquinolin-4-amine;2-(2-fluorophenyl)-N-pyrimidin-4-ylquinolin-4-amine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-N-pyridin-4-ylquinolin-4-amine
CID 159952989
N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]quinazolin-4-amine;2-(5-chloro-2-fluorophenyl)-N-[7-(trifluoromethyl)quinolin-4-yl]quinolin-4-amine;2-(3-chlorophenyl)-N-pyridin-4-ylquinolin-4-amine;2-pyridin-2-yl-N-pyridin-4-ylquinolin-4-amine
CID 161509456

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine (CID 160889942) is 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine is CN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3cc(Cl)cc(Cl)c3)c3ccc(Br)cn3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCNCC2)nc2ccccc12.Clc1cc(Cl)cc(C(Cl)c2ccc(Br)cn2)c1.
What is the InChIKey of 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is SODBPPKJPKBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H34BrCl2N7.C18H28N6.C12H7BrCl3N/c2*1-38(2)11-5-10-34-30-25-6-3-4-7-26(25)36-28(37-30)20-39-12-14-40(15-13-39)29(27-9-8-22(31)19-35-27)21-16-23(32)18-24(33)17-21;1-23(2)11-5-8-20-18-15-6-3-4-7-16(15)21-17(22-18)14-24-12-9-19-10-13-24;13-8-1-2-11(17-6-8)12(16)7-3-9(14)5-10(15)4-7/h2*3-4,6-9,16-19,29H,5,10-15,20H2,1-2H3,(H,34,36,37);3-4,6-7,19H,5,8-14H2,1-2H3,(H,20,21,22);1-6,12H.
What are the key properties of 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine?
5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 1966.84 g/mol, XLogP of 19.61, 29 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[chloro-(3,5-dichlorophenyl)methyl]pyridine;bis(N-[2-[[4-[(5-bromo-2-pyridinyl)-(3,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine);N',N'-dimethyl-N-[2-(piperazin-1-ylmethyl)quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 160889942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).