2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C21H26BrN5O — CID 171327367

IUPAC2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCN(c1ncc(Br)cn1)C1CCN(CC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C21H26BrN5O/c1-25(21-23-13-17(22)14-24-21)18-8-11-26(12-9-18)15-20(28)27-10-4-6-16-5-2-3-7-19(16)27/h2-3,5,7,13-14,18H,4,6,8-12,15H2,1H3
InChIKeyOPNQLFRVNWPORA-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.12
Rot. Bonds4

About 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 171327367) has the molecular formula C21H26BrN5O and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID171327367
Molecular FormulaC21H26BrN5O
Molecular Weight444.38 g/mol
Exact Mass443.13
IUPAC Name2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCN(c1ncc(Br)cn1)C1CCN(CC(=O)N2CCCc3ccccc32)CC1
InChIInChI=1S/C21H26BrN5O/c1-25(21-23-13-17(22)14-24-21)18-8-11-26(12-9-18)15-20(28)27-10-4-6-16-5-2-3-7-19(16)27/h2-3,5,7,13-14,18H,4,6,8-12,15H2,1H3
InChIKeyOPNQLFRVNWPORA-UHFFFAOYSA-N
XLogP3.12
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-hydroxypiperidin-1-yl)ethanone
CID 26518777
N-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175650634
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 54817931
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119928044
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(thiomorpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 165433433
methyl (2S)-2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]propanoate
CID 95637304
2-[3-(1-aminoethyl)piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 119925626
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 8703661
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(3-hydroxypiperidin-1-yl)ethanone
CID 60645184
1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 166406128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 171327367) is 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is CN(c1ncc(Br)cn1)C1CCN(CC(=O)N2CCCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is OPNQLFRVNWPORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O/c1-25(21-23-13-17(22)14-24-21)18-8-11-26(12-9-18)15-20(28)27-10-4-6-16-5-2-3-7-19(16)27/h2-3,5,7,13-14,18H,4,6,8-12,15H2,1H3.
What are the key properties of 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 444.38 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromopyrimidin-2-yl)-methylamino]piperidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 171327367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).