8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline

C71H81Br2ClN16O3 — CID 157292131

IUPAC8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc23)c1.CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C29H30N6O2.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-4-27(36)31-22-9-5-7-20(17-22)24-10-6-8-21-19-30-29(33-28(21)24)32-25-12-11-23(18-26(25)37-3)35-15-13-34(2)14-16-35;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/h4-12,17-19H,1,13-16H2,2-3H3,(H,31,36)(H,30,32,33);2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3
InChIKeyBAXULXMNTOECLA-UHFFFAOYSA-N
MW1401.80 g/mol
LogP13.66
Rot. Bonds13

About 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline (PubChem CID 157292131) has the molecular formula C71H81Br2ClN16O3 and a molecular weight of 1401.80 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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline
PubChem CID157292131
Molecular FormulaC71H81Br2ClN16O3
Molecular Weight1401.80 g/mol
Exact Mass1398.47
IUPAC Name8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline
SMILESC=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc23)c1.CCCCO.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc4cccc(Br)c4n3)cc2)CC1.Clc1ncc2cccc(Br)c2n1
InChIInChI=1S/C29H30N6O2.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-4-27(36)31-22-9-5-7-20(17-22)24-10-6-8-21-19-30-29(33-28(21)24)32-25-12-11-23(18-26(25)37-3)35-15-13-34(2)14-16-35;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/h4-12,17-19H,1,13-16H2,2-3H3,(H,31,36)(H,30,32,33);2-8,13H,9-12H2,1H3,(H,21,22,23);2-5H,6-9,12H2,1H3;1-4H;5H,2-4H2,1H3
InChIKeyBAXULXMNTOECLA-UHFFFAOYSA-N
XLogP13.66
TPSA205.42 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.80
LogP ≤ 513.66
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline (CID 157292131) is 8-bromo-2-chloroquinazoline;8-bromo-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;butan-1-ol;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline is C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc23)c1.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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is BAXULXMNTOECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C19H20BrN5.C11H17N3.C8H4BrClN2.C4H10O/c1-4-27(36)31-22-9-5-7-20(17-22)24-10-6-8-21-19-30-29(33-28(21)24)32-25-12-11-23(18-26(25)37-3)35-15-13-34(2)14-16-35;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/h4-12,17-19H,1,13-16H2,2-3H3,(H,31,36)(H,30,32,33);2-8,13H,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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 1401.80 g/mol, XLogP of 13.66, 13 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;N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 157292131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).