4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

C45H53BBr3N7O4 — CID 159777792

IUPAC4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESBrc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCOCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCOCC3)nc3ccccc23)OC1(C)C
InChIInChI=1S/C21H30BN3O3.C15H18BrN3O.C9H5Br2N/c1-20(2)21(3,4)28-22(27-20)17-15-19(24-18-8-6-5-7-16(17)18)23-9-10-25-11-13-26-14-12-25;16-13-11-15(18-14-4-2-1-3-12(13)14)17-5-6-19-7-9-20-10-8-19;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-8,15H,9-14H2,1-4H3,(H,23,24);1-4,11H,5-10H2,(H,17,18);1-5H
InChIKeyNGYVZULVXWRVFV-UHFFFAOYSA-N
MW1006.49 g/mol
LogP8.78
Rot. Bonds9

About 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine

4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (PubChem CID 159777792) has the molecular formula C45H53BBr3N7O4 and a molecular weight of 1006.49 g/mol. Its IUPAC name is 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.

Molecular Properties

Compound Name4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
PubChem CID159777792
Molecular FormulaC45H53BBr3N7O4
Molecular Weight1006.49 g/mol
Exact Mass1003.18
IUPAC Name4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
SMILESBrc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCOCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCOCC3)nc3ccccc23)OC1(C)C
InChIInChI=1S/C21H30BN3O3.C15H18BrN3O.C9H5Br2N/c1-20(2)21(3,4)28-22(27-20)17-15-19(24-18-8-6-5-7-16(17)18)23-9-10-25-11-13-26-14-12-25;16-13-11-15(18-14-4-2-1-3-12(13)14)17-5-6-19-7-9-20-10-8-19;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-8,15H,9-14H2,1-4H3,(H,23,24);1-4,11H,5-10H2,(H,17,18);1-5H
InChIKeyNGYVZULVXWRVFV-UHFFFAOYSA-N
XLogP8.78
TPSA106.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001006.49
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 90387987
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
N-(4-bromoquinolin-2-yl)-N',N'-diethylethane-1,2-diamine;2,4-dibromoquinoline;[2-[2-(diethylamino)ethylamino]quinolin-4-yl]boronic acid;ethane
CID 157139355
4-(5-bromo-3-pyridinyl)morpholine;3,5-dibromopyridine;morpholine;6-(5-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157370656
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-pyridin-3-yl-4-pyridinyl)-2-pyridin-2-ylquinolin-4-amine;pyridin-3-ylboronic acid
CID 157397664
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
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
6-bromo-3-ethyl-N,N-dimethylquinolin-2-amine;6-bromo-3-ethyl-N-(2-methoxyethyl)quinolin-2-amine
CID 157954789
N-(5-bromo-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;cyclopropylboronic acid;N-(5-cyclopropyl-2-morpholin-4-yl-4-pyridinyl)-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 158209692
4-bromo-N-(2-pyrrolidin-1-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-pyrrolidin-1-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine
CID 158313835
N-[5-bromo-2-(2,2-dimethylmorpholin-4-yl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine;N-[2-(2,2-dimethylmorpholin-4-yl)-5-morpholin-4-yl-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
CID 158454879

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The IUPAC name of 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine (CID 159777792) is 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine.
What is the SMILES notation for 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The canonical SMILES for 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is Brc1cc(Br)c2ccccc2n1.Brc1cc(NCCN2CCOCC2)nc2ccccc12.CC1(C)OB(c2cc(NCCN3CCOCC3)nc3ccccc23)OC1(C)C.
What is the InChIKey of 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
The InChIKey is NGYVZULVXWRVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN3O3.C15H18BrN3O.C9H5Br2N/c1-20(2)21(3,4)28-22(27-20)17-15-19(24-18-8-6-5-7-16(17)18)23-9-10-25-11-13-26-14-12-25;16-13-11-15(18-14-4-2-1-3-12(13)14)17-5-6-19-7-9-20-10-8-19;10-7-5-9(11)12-8-4-2-1-3-6(7)8/h5-8,15H,9-14H2,1-4H3,(H,23,24);1-4,11H,5-10H2,(H,17,18);1-5H.
What are the key properties of 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine?
4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine has a molecular weight of 1006.49 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-morpholin-4-ylethyl)quinolin-2-amine;2,4-dibromoquinoline;N-(2-morpholin-4-ylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-amine is sourced from PubChem (CID 159777792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).