8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid

C72H68BBrN12O5 — CID 159947305

IUPAC8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.OB(O)c1ccccc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIInChI=1S/2C24H22N4O.C18H17BrN4O.C6H7BO2/c2*1-2-5-18(6-3-1)22-8-4-7-19-17-25-24(27-23(19)22)26-20-9-11-21(12-10-20)28-13-15-29-16-14-28;19-16-3-1-2-13-12-20-18(22-17(13)16)21-14-4-6-15(7-5-14)23-8-10-24-11-9-23;8-7(9)6-4-2-1-3-5-6/h2*1-12,17H,13-16H2,(H,25,26,27);1-7,12H,8-11H2,(H,20,21,22);1-5,8-9H
InChIKeyOBQPUGKYGBVQOU-UHFFFAOYSA-N
MW1272.13 g/mol
LogP13.09
Rot. Bonds12

About 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid

8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid (PubChem CID 159947305) has the molecular formula C72H68BBrN12O5 and a molecular weight of 1272.13 g/mol. Its IUPAC name is 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid.

Molecular Properties

Compound Name8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid
PubChem CID159947305
Molecular FormulaC72H68BBrN12O5
Molecular Weight1272.13 g/mol
Exact Mass1270.47
IUPAC Name8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.OB(O)c1ccccc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1
InChIInChI=1S/2C24H22N4O.C18H17BrN4O.C6H7BO2/c2*1-2-5-18(6-3-1)22-8-4-7-19-17-25-24(27-23(19)22)26-20-9-11-21(12-10-20)28-13-15-29-16-14-28;19-16-3-1-2-13-12-20-18(22-17(13)16)21-14-4-6-15(7-5-14)23-8-10-24-11-9-23;8-7(9)6-4-2-1-3-5-6/h2*1-12,17H,13-16H2,(H,25,26,27);1-7,12H,8-11H2,(H,20,21,22);1-5,8-9H
InChIKeyOBQPUGKYGBVQOU-UHFFFAOYSA-N
XLogP13.09
TPSA191.30 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.13
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
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
5-(3-bromophenyl)-N-(3-morpholin-4-ylpropyl)-7-(6-morpholin-4-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-4-amine
CID 9916507
6-[4-(4-morpholin-4-ylanilino)quinazolin-6-yl]-N-(4-morpholin-4-ylphenyl)quinazolin-4-amine
CID 11512806
N-[3-(2-amino-4-pyridinyl)-5-(morpholin-4-ylmethyl)phenyl]-6-bromoquinazolin-2-amine
CID 59325274
N-[3-(6-amino-3-pyridinyl)-5-(morpholin-4-ylmethyl)phenyl]-6-bromoquinazolin-2-amine
CID 59325297
6-bromo-N-[3-(morpholin-4-ylmethyl)-5-pyrimidin-5-ylphenyl]quinazolin-2-amine
CID 59325634
N-[5-(2-amino-6-methylpyrimidin-4-yl)-2-morpholin-4-yl-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 87426114
8-bromo-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117908746
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]prop-2-enamide;N-[5-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-3-pyridinyl]prop-2-enamide;N-[5-[2-(4-piperazin-1-ylanilino)quinazolin-8-yl]-3-pyridinyl]prop-2-enamide
CID 117910153
8-(4-amino-2-pyridinyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;N-[2-[2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]acetamide
CID 117910743
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5,7-difluoro-3-methyl-N-(2-morpholin-4-yl-5-phenyl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine;propane
CID 144307023

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid?
The IUPAC name of 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid (CID 159947305) is 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid.
What is the SMILES notation for 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid?
The canonical SMILES for 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid is Brc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.OB(O)c1ccccc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1.c1ccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1.
What is the InChIKey of 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid?
The InChIKey is OBQPUGKYGBVQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N4O.C18H17BrN4O.C6H7BO2/c2*1-2-5-18(6-3-1)22-8-4-7-19-17-25-24(27-23(19)22)26-20-9-11-21(12-10-20)28-13-15-29-16-14-28;19-16-3-1-2-13-12-20-18(22-17(13)16)21-14-4-6-15(7-5-14)23-8-10-24-11-9-23;8-7(9)6-4-2-1-3-5-6/h2*1-12,17H,13-16H2,(H,25,26,27);1-7,12H,8-11H2,(H,20,21,22);1-5,8-9H.
What are the key properties of 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid?
8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid has a molecular weight of 1272.13 g/mol, XLogP of 13.09, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;bis(N-(4-morpholin-4-ylphenyl)-8-phenylquinazolin-2-amine);phenylboronic acid is sourced from PubChem (CID 159947305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).