[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

C35H52BrN3O4SSi2 — CID 154404508

IUPAC[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
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@](C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C35H52BrN3O4SSi2/c1-22(2)46(23(3)4,24(5)6)42-31-17-29(14-25(31)19-40)39-34-30(18-37-21-38-34)33(41)32-16-27(20-44-32)35(7,43-45(8,9)10)26-12-11-13-28(36)15-26/h11-13,15-16,18,20-25,29,31,40H,14,17,19H2,1-10H3,(H,37,38,39)/t25-,29-,31+,35-/m1/s1
InChIKeyWHEYWZNALLGTHT-CXKYROHXSA-N
MW746.96 g/mol
LogP9.39
Rot. Bonds14

About [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

[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 (PubChem CID 154404508) has the molecular formula C35H52BrN3O4SSi2 and a molecular weight of 746.96 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID154404508
Molecular FormulaC35H52BrN3O4SSi2
Molecular Weight746.96 g/mol
Exact Mass745.24
IUPAC Name[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
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@](C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C35H52BrN3O4SSi2/c1-22(2)46(23(3)4,24(5)6)42-31-17-29(14-25(31)19-40)39-34-30(18-37-21-38-34)33(41)32-16-27(20-44-32)35(7,43-45(8,9)10)26-12-11-13-28(36)15-26/h11-13,15-16,18,20-25,29,31,40H,14,17,19H2,1-10H3,(H,37,38,39)/t25-,29-,31+,35-/m1/s1
InChIKeyWHEYWZNALLGTHT-CXKYROHXSA-N
XLogP9.39
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 59.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@](C)(O[Si](C)(C)C)c3cccc(Br)c3)cs2)C[C@@H]1CO)(C(C)C)C(C)C.
What is the InChIKey of [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?
The InChIKey is WHEYWZNALLGTHT-CXKYROHXSA-N. The full InChI is InChI=1S/C35H52BrN3O4SSi2/c1-22(2)46(23(3)4,24(5)6)42-31-17-29(14-25(31)19-40)39-34-30(18-37-21-38-34)33(41)32-16-27(20-44-32)35(7,43-45(8,9)10)26-12-11-13-28(36)15-26/h11-13,15-16,18,20-25,29,31,40H,14,17,19H2,1-10H3,(H,37,38,39)/t25-,29-,31+,35-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 746.96 g/mol, XLogP of 9.39, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 154404508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).