8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C54H58BBrN10O4 — CID 158195237

IUPAC8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.CC1(C)OB(c2cccc(N)c2)OC1(C)C.Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C24H23N5O.C18H17BrN4O.C12H18BNO2/c25-19-5-1-3-17(15-19)22-6-2-4-18-16-26-24(28-23(18)22)27-20-7-9-21(10-8-20)29-11-13-30-14-12-29;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;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h1-10,15-16H,11-14,25H2,(H,26,27,28);1-7,12H,8-11H2,(H,20,21,22);5-8H,14H2,1-4H3
InChIKeyGAGKVZKCXRYBPB-UHFFFAOYSA-N
MW1001.84 g/mol
LogP10.00
Rot. Bonds8

About 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158195237) has the molecular formula C54H58BBrN10O4 and a molecular weight of 1001.84 g/mol. Its IUPAC name is 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158195237
Molecular FormulaC54H58BBrN10O4
Molecular Weight1001.84 g/mol
Exact Mass1000.39
IUPAC Name8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESBrc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.CC1(C)OB(c2cccc(N)c2)OC1(C)C.Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1
InChIInChI=1S/C24H23N5O.C18H17BrN4O.C12H18BNO2/c25-19-5-1-3-17(15-19)22-6-2-4-18-16-26-24(28-23(18)22)27-20-7-9-21(10-8-20)29-11-13-30-14-12-29;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;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h1-10,15-16H,11-14,25H2,(H,26,27,28);1-7,12H,8-11H2,(H,20,21,22);5-8H,14H2,1-4H3
InChIKeyGAGKVZKCXRYBPB-UHFFFAOYSA-N
XLogP10.00
TPSA171.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.84
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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
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
6-bromo-N-[3-[(Z)-1-(dimethylamino)-3-iminoprop-1-en-2-yl]-5-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]quinazolin-2-amine
CID 89121166
8-bromo-N-(4-morpholinophenyl)quinazolin-2-amine
CID 117908746
8-(4-Bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157104554
[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
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;5-[4-[(5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-yl)amino]-6-morpholin-4-yl-3-pyridinyl]pyrimidine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
CID 157518657
8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;methane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157647113
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;phenylboronic acid
CID 157793323
2-amino-5-[2-morpholin-4-yl-6-(quinolin-3-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile;2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbonitrile;N-(6-bromo-2-morpholin-4-ylpyrimidin-4-yl)quinolin-3-amine
CID 157886725

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158195237) is 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Brc1cccc2cnc(Nc3ccc(N4CCOCC4)cc3)nc12.CC1(C)OB(c2cccc(N)c2)OC1(C)C.Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)c1.
What is the InChIKey of 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is GAGKVZKCXRYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O.C18H17BrN4O.C12H18BNO2/c25-19-5-1-3-17(15-19)22-6-2-4-18-16-26-24(28-23(18)22)27-20-7-9-21(10-8-20)29-11-13-30-14-12-29;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;1-11(2)12(3,4)16-13(15-11)9-6-5-7-10(14)8-9/h1-10,15-16H,11-14,25H2,(H,26,27,28);1-7,12H,8-11H2,(H,20,21,22);5-8H,14H2,1-4H3.
What are the key properties of 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1001.84 g/mol, XLogP of 10.00, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158195237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).