(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C23H26BrN5O2 — CID 156793587

IUPAC(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCCc1nc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)C(O)C3)cn2cc1Br
InChIInChI=1S/C23H26BrN5O2/c1-2-18-17(24)12-29-13-19(26-23(29)25-18)22(31)28-10-8-20(21(30)14-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12-13,20-21,30H,2,7-11,14H2,1H3/t20-,21?/m0/s1
InChIKeyZXCGSFMWECWFSO-BGERDNNASA-N
MW484.40 g/mol
LogP2.69
Rot. Bonds3

About (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 156793587) has the molecular formula C23H26BrN5O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
PubChem CID156793587
Molecular FormulaC23H26BrN5O2
Molecular Weight484.40 g/mol
Exact Mass483.13
IUPAC Name(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
SMILESCCc1nc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)C(O)C3)cn2cc1Br
InChIInChI=1S/C23H26BrN5O2/c1-2-18-17(24)12-29-13-19(26-23(29)25-18)22(31)28-10-8-20(21(30)14-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12-13,20-21,30H,2,7-11,14H2,1H3/t20-,21?/m0/s1
InChIKeyZXCGSFMWECWFSO-BGERDNNASA-N
XLogP2.69
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-(6-methylimidazo[1,2-a]pyrimidin-2-yl)methanone
CID 156517668
(6,8-dibromoimidazo[1,2-a]pyridin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502940
(6-bromo-8-ethoxyimidazo[1,2-a]pyrazin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156502845
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-methylimidazo[1,2-a]pyridin-2-yl]methanone
CID 156518084
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[8-[(1R)-1-methoxyethyl]-6-propan-2-ylimidazo[1,2-a]pyridin-2-yl]methanone
CID 156518085
1-[4-[[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-methylpyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 177373432
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
1-[4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 163629381
N-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]-2-phenylpyrimidin-4-yl]methanesulfonamide
CID 177373224
(6-bromo-8-methylimidazo[1,2-a]pyridin-2-yl)-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methanone;ethane
CID 156793191
(6-bromo-3-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
CID 156518078
1-[4-[6-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidine-1-carbonyl]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 166070864

Frequently Asked Questions

What is the IUPAC name of (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 156793587) is (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is CCc1nc2nc(C(=O)N3CC[C@H](N4CCc5ccccc5C4)C(O)C3)cn2cc1Br.
What is the InChIKey of (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is ZXCGSFMWECWFSO-BGERDNNASA-N. The full InChI is InChI=1S/C23H26BrN5O2/c1-2-18-17(24)12-29-13-19(26-23(29)25-18)22(31)28-10-8-20(21(30)14-28)27-9-7-15-5-3-4-6-16(15)11-27/h3-6,12-13,20-21,30H,2,7-11,14H2,1H3/t20-,21?/m0/s1.
What are the key properties of (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?
(6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 484.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-7-ethylimidazo[1,2-a]pyrimidin-2-yl)-[(4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 156793587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).