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

C72H80Br2ClF3N16O3 — CID 160684495

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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1.O=CC(F)(F)F
InChIInChI=1S/C28H28N6O.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O.C2HF3O/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-24-9-11-25(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;3-2(4,5)1-6/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3;1H
InChIKeyROORDDTYMRQYQK-UHFFFAOYSA-N
MW1469.80 g/mol
LogP14.40
Rot. Bonds12

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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde

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 (PubChem CID 160684495) has the molecular formula C72H80Br2ClF3N16O3 and a molecular weight of 1469.80 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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde.

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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
PubChem CID160684495
Molecular FormulaC72H80Br2ClF3N16O3
Molecular Weight1469.80 g/mol
Exact Mass1466.46
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1.O=CC(F)(F)F
InChIInChI=1S/C28H28N6O.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O.C2HF3O/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-24-9-11-25(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;3-2(4,5)1-6/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3;1H
InChIKeyROORDDTYMRQYQK-UHFFFAOYSA-N
XLogP14.40
TPSA213.26 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001469.80
LogP ≤ 514.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
1-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-(2-aminopyrimidin-5-yl)benzo[h][1,6]naphthyridin-2-one;9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;N-(2-hydroxyethyl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxamide;1-[4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 158472705
3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;3-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]but-2-enamide
CID 157795083
3,3-difluoro-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]pyridin-4-yl]prop-2-enamide;2-methyl-N-[2-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]pyridin-4-yl]prop-2-enamide
CID 158952697
3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 159691341
N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[5-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]pyridin-3-yl]prop-2-enamide
CID 159771909
N-[3-[2-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 161726191
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 157145130
2-[4-(4-amino-2,5-difluorophenyl)piperazin-1-yl]ethanol;N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;N-[3-[2-[2,5-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 157188557
N-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide;4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]aniline;N-[3-[2-[4-[(3-fluoro-1-methylpiperidin-4-yl)methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 157307654
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
bis((Z)-but-2-enedioic acid);tris(N-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide)
CID 157679122

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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde?
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde (CID 160684495) 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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde.
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde?
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1.O=CC(F)(F)F.
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is ROORDDTYMRQYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O.C2HF3O/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-24-9-11-25(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;3-2(4,5)1-6/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3;1H.
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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde?
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 has a molecular weight of 1469.80 g/mol, XLogP of 14.40, 12 rotatable bonds, 5 hydrogen bond donors, and 18 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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160684495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).