(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one

C21H24BrN5O — CID 156793460

IUPAC(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one
SMILESC/C(=C(/N)C(=O)N1CCC2(CC1)Cc1ccccc1CN2)c1ncc(Br)cn1
InChIInChI=1S/C21H24BrN5O/c1-14(19-24-12-17(22)13-25-19)18(23)20(28)27-8-6-21(7-9-27)10-15-4-2-3-5-16(15)11-26-21/h2-5,12-13,26H,6-11,23H2,1H3/b18-14-
InChIKeyUABJSVJPJDMPSS-JXAWBTAJSA-N
MW442.36 g/mol
LogP2.64
Rot. Bonds2

About (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one

(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one (PubChem CID 156793460) has the molecular formula C21H24BrN5O and a molecular weight of 442.36 g/mol. Its IUPAC name is (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one
PubChem CID156793460
Molecular FormulaC21H24BrN5O
Molecular Weight442.36 g/mol
Exact Mass441.12
IUPAC Name(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one
SMILESC/C(=C(/N)C(=O)N1CCC2(CC1)Cc1ccccc1CN2)c1ncc(Br)cn1
InChIInChI=1S/C21H24BrN5O/c1-14(19-24-12-17(22)13-25-19)18(23)20(28)27-8-6-21(7-9-27)10-15-4-2-3-5-16(15)11-26-21/h2-5,12-13,26H,6-11,23H2,1H3/b18-14-
InChIKeyUABJSVJPJDMPSS-JXAWBTAJSA-N
XLogP2.64
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one with MolForge

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Related Compounds

(2-amino-4-pyridinyl)-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylmethanone
CID 156532889
[6-bromo-8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylmethanone
CID 156793291
spiro[2,4-dihydro-1H-isoquinoline-3,1'-cycloheptane]
CID 141049949
[6-(1-methoxyethyl)-8-methylimidazo[1,2-a]pyridin-2-yl]-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylmethanone
CID 156532862
[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]-pyridin-2-ylmethanone
CID 175986834
(E)-2-methyl-1-(4-methyl-4-phenylpiperidin-1-yl)but-2-en-1-one
CID 174192675
ethane;1-spiro[9H-anthracene-10,4'-piperidine]-1'-ylethanone
CID 90873520
2-methyl-1-pyridin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 175918163
2,3-dihydro-1H-indol-2-yl-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81103602
1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 122617208
(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)-[(3R,3'R)-3'-hydroxyspiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-yl]methanone
CID 156533149
1-(3-bromopyridine-2-carbonyl)-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 107525432

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one (CID 156793460) is (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one is C/C(=C(/N)C(=O)N1CCC2(CC1)Cc1ccccc1CN2)c1ncc(Br)cn1.
What is the InChIKey of (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one?
The InChIKey is UABJSVJPJDMPSS-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H24BrN5O/c1-14(19-24-12-17(22)13-25-19)18(23)20(28)27-8-6-21(7-9-27)10-15-4-2-3-5-16(15)11-26-21/h2-5,12-13,26H,6-11,23H2,1H3/b18-14-.
What are the key properties of (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one?
(Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one has a molecular weight of 442.36 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-(5-bromopyrimidin-2-yl)-1-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylbut-2-en-1-one is sourced from PubChem (CID 156793460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).