(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline

C44H49Br2ClN10O4 — CID 161030277

IUPAC(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline
SMILESCC(=O)OCc1ccc2cnc(Cl)nc2c1Br.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.CN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C22H24BrN5O2.C11H8BrClN2O2.C11H17N3/c1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);2-4H,5H2,1H3;2-5H,6-9,12H2,1H3
InChIKeyTZNDUWQCSBVCPJ-UHFFFAOYSA-N
MW977.20 g/mol
LogP8.08
Rot. Bonds8

About (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline

(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline (PubChem CID 161030277) has the molecular formula C44H49Br2ClN10O4 and a molecular weight of 977.20 g/mol. Its IUPAC name is (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline
PubChem CID161030277
Molecular FormulaC44H49Br2ClN10O4
Molecular Weight977.20 g/mol
Exact Mass974.20
IUPAC Name(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline
SMILESCC(=O)OCc1ccc2cnc(Cl)nc2c1Br.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.CN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C22H24BrN5O2.C11H8BrClN2O2.C11H17N3/c1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);2-4H,5H2,1H3;2-5H,6-9,12H2,1H3
InChIKeyTZNDUWQCSBVCPJ-UHFFFAOYSA-N
XLogP8.08
TPSA155.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.20
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

Analyze (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-7-yl)methyl acetate
CID 117909254
[8-Bromo-2-(4-propylanilino)quinazolin-7-yl]methyl acetate
CID 123251009
[8-Bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;ethane
CID 144797287
[8-(3-Aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157106121
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
[8-(3-Aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride
CID 158092877
8-Bromo-7-(bromomethyl)-2-chloroquinazoline;(8-bromo-2-chloroquinazolin-7-yl)methyl acetate
CID 160946297
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;4-morpholin-4-ylaniline
CID 161131018
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
CID 161415849
(8-Bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;methane;4-(4-methylpiperazin-1-yl)aniline
CID 161567070
8-bromo-7-(bromomethyl)-2-chloroquinazoline;8-bromo-2-chloro-7-methylquinazoline;N-[3-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 161874542

Frequently Asked Questions

What is the IUPAC name of (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline (CID 161030277) is (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline is CC(=O)OCc1ccc2cnc(Cl)nc2c1Br.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1Br.CN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is TZNDUWQCSBVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2.C11H8BrClN2O2.C11H17N3/c1-15(29)30-14-17-4-3-16-13-24-22(26-21(16)20(17)23)25-18-5-7-19(8-6-18)28-11-9-27(2)10-12-28;1-6(16)17-5-8-3-2-7-4-14-11(13)15-10(7)9(8)12;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h3-8,13H,9-12,14H2,1-2H3,(H,24,25,26);2-4H,5H2,1H3;2-5H,6-9,12H2,1H3.
What are the key properties of (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline?
(8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 977.20 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-2-chloroquinazolin-7-yl)methyl acetate;[8-bromo-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 161030277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).