8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline

C42H51Br2ClN10O — CID 157324324

IUPAC8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
SMILESCCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;1-2-3-4-5/h2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3
InChIKeyBENMQPKTTBVSEO-UHFFFAOYSA-N
MW907.20 g/mol
LogP8.73
Rot. Bonds6

About 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline

8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline (PubChem CID 157324324) has the molecular formula C42H51Br2ClN10O and a molecular weight of 907.20 g/mol. Its IUPAC name is 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
PubChem CID157324324
Molecular FormulaC42H51Br2ClN10O
Molecular Weight907.20 g/mol
Exact Mass904.23
IUPAC Name8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline
SMILESCCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;1-2-3-4-5/h2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3
InChIKeyBENMQPKTTBVSEO-UHFFFAOYSA-N
XLogP8.73
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.20
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]-2,3-difluorophenyl]piperazin-1-yl]ethanol
CID 155788243
8-bromo-2-chloro-7-methylquinazoline;8-bromo-7-methyl-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;butan-1-ol;4-morpholin-4-ylaniline;2,2,2-trifluoroacetaldehyde
CID 157100026
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
CID 160684495
8-bromo-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine
CID 169275311
8-bromo-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117908746
2-[4-[4-[(8-Bromoquinazolin-2-yl)amino]phenyl]piperazin-1-yl]ethanol
CID 117908775
8-bromo-N-(4-(4-methylpiperazin-1-yl)phenyl)quinazolin-2-amine
CID 117908934
(4-(4-((8-Bromoquinazolin-2-yl)amino)phenyl)piperazin-1-yl)ethanol
CID 118162944
2-[4-[(6-bromoquinazolin-2-yl)amino]-N-ethylanilino]ethanol
CID 153704606
4-Aminobenzonitrile;8-bromo-2-chloroquinazoline;4-[(8-bromoquinazolin-2-yl)amino]benzonitrile
CID 157427401
2-(3-Bromophenyl)-4-phenylquinazoline;bis(2-chloro-4,6-diphenyl-1,3,5-triazine);2-phenylquinazoline
CID 157709025
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline;N-[3-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 158175062

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline (CID 157324324) is 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline is CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1.
What is the InChIKey of 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is BENMQPKTTBVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-24-9-11-25(12-10-24)16-7-5-15(6-8-16)22-19-21-13-14-3-2-4-17(20)18(14)23-19;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;9-6-3-1-2-5-4-11-8(10)12-7(5)6;1-2-3-4-5/h2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3.
What are the key properties of 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline?
8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 907.20 g/mol, XLogP of 8.73, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 157324324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).