[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

C26H34BrN5O3 — CID 123415475

IUPAC[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1
InChIInChI=1S/C26H34BrN5O3/c1-17-24(28-16-29-25(17)32-9-5-18-3-4-20(27)13-19(18)14-32)26(33)31-10-6-21(7-11-31)30-22-8-12-35-15-23(22)34-2/h3-4,13,16,21-23,30H,5-12,14-15H2,1-2H3
InChIKeyFCFTXRHPJHOYRE-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.11
Rot. Bonds5

About [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone

[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (PubChem CID 123415475) has the molecular formula C26H34BrN5O3 and a molecular weight of 544.49 g/mol. Its IUPAC name is [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
PubChem CID123415475
Molecular FormulaC26H34BrN5O3
Molecular Weight544.49 g/mol
Exact Mass543.18
IUPAC Name[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone
SMILESCOC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1
InChIInChI=1S/C26H34BrN5O3/c1-17-24(28-16-29-25(17)32-9-5-18-3-4-20(27)13-19(18)14-32)26(33)31-10-6-21(7-11-31)30-22-8-12-35-15-23(22)34-2/h3-4,13,16,21-23,30H,5-12,14-15H2,1-2H3
InChIKeyFCFTXRHPJHOYRE-UHFFFAOYSA-N
XLogP3.11
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

Pemrametostat
CID 90241742
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2R)-2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]pyrimidine-4-carboxamide
CID 118553913
[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(trifluoromethyl)-6-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-4-yl]methanone
CID 71718930
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[methyl(oxan-4-yl)amino]pyrimidine-4-carboxamide
CID 117683200
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 117685623
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 117685732
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-methyl-6-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 117685740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-methyl-6-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 117685745
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxan-4-ylamino)pyrimidine-4-carboxamide
CID 117685783
6-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methoxypropyl]pyrimidine-4-carboxamide
CID 118553831
6-[(1-butanoylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
CID 118553849
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-morpholin-4-ylcyclobutyl)amino]pyrimidine-4-carboxamide
CID 118553894

Frequently Asked Questions

What is the IUPAC name of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone (CID 123415475) is [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is COC1COCCC1NC1CCN(C(=O)c2ncnc(N3CCc4ccc(Br)cc4C3)c2C)CC1.
What is the InChIKey of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
The InChIKey is FCFTXRHPJHOYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O3/c1-17-24(28-16-29-25(17)32-9-5-18-3-4-20(27)13-19(18)14-32)26(33)31-10-6-21(7-11-31)30-22-8-12-35-15-23(22)34-2/h3-4,13,16,21-23,30H,5-12,14-15H2,1-2H3.
What are the key properties of [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone?
[6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone has a molecular weight of 544.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyrimidin-4-yl]-[4-[(3-methoxyoxan-4-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 123415475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).