[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C27H34BrN3O3SSi — CID 158218770

IUPAC[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO
InChIInChI=1S/C27H34BrN3O3SSi/c1-17-9-22(10-18(17)14-32)31-26-23(13-29-16-30-26)25(33)24-12-20(15-35-24)27(2,34-36(3,4)5)19-7-6-8-21(28)11-19/h6-8,11-13,15-18,22,32H,9-10,14H2,1-5H3,(H,29,30,31)/t17-,18+,22-,27?/m0/s1
InChIKeyPLVPRYFBGSVXSY-QFQJSKAHSA-N
MW588.64 g/mol
LogP6.47
Rot. Bonds9

About [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 158218770) has the molecular formula C27H34BrN3O3SSi and a molecular weight of 588.64 g/mol. Its IUPAC name is [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID158218770
Molecular FormulaC27H34BrN3O3SSi
Molecular Weight588.64 g/mol
Exact Mass587.13
IUPAC Name[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESC[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO
InChIInChI=1S/C27H34BrN3O3SSi/c1-17-9-22(10-18(17)14-32)31-26-23(13-29-16-30-26)25(33)24-12-20(15-35-24)27(2,34-36(3,4)5)19-7-6-8-21(28)11-19/h6-8,11-13,15-18,22,32H,9-10,14H2,1-5H3,(H,29,30,31)/t17-,18+,22-,27?/m0/s1
InChIKeyPLVPRYFBGSVXSY-QFQJSKAHSA-N
XLogP6.47
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(1R)-1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404508
[4-(bromomethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654253
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethyl]thiophen-2-yl]methanone
CID 118654268
[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628888
[4-[[(1R,3R,4S)-3-(aminooxymethyl)-4-hydroxycyclopentyl]amino]pyrimidin-5-yl]-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophen-2-yl]methanone
CID 118639259
[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]-[4-(methoxymethyl)furan-2-yl]methanone
CID 118654209
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[4-(chloromethyl)-5-methylthiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane
CID 159499694
(5-bromofuran-2-yl)-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654316
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 159460921
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 158218770) is [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO.
What is the InChIKey of [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is PLVPRYFBGSVXSY-QFQJSKAHSA-N. The full InChI is InChI=1S/C27H34BrN3O3SSi/c1-17-9-22(10-18(17)14-32)31-26-23(13-29-16-30-26)25(33)24-12-20(15-35-24)27(2,34-36(3,4)5)19-7-6-8-21(28)11-19/h6-8,11-13,15-18,22,32H,9-10,14H2,1-5H3,(H,29,30,31)/t17-,18+,22-,27?/m0/s1.
What are the key properties of [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?
[4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 588.64 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 158218770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).