[4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

C28H38ClN3O3SSi — CID 157352856

About [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 157352856) has the molecular formula C28H38ClN3O3SSi and a molecular weight of 560.24 g/mol. Its IUPAC name is [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 157352856
• Molecular Formula: C28H38ClN3O3SSi
• Molecular Weight: 560.24 g/mol
• Exact Mass: 559.21
• IUPAC Name: [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
• SMILES: C[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(C(C#CC3CC3)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO
• InChI: InChI=1S/C28H38ClN3O3SSi/c1-17-11-20(12-19(17)15-33)32-27-22(14-30-16-31-27)25(34)24-13-21(26(29)36-24)23(10-9-18-7-8-18)35-37(5,6)28(2,3)4/h13-14,16-20,23,33H,7-8,11-12,15H2,1-6H3,(H,30,31,32)/t17-,19+,20-,23?/m0/s1
• InChIKey: SIBGLTPJVVEWPT-ZVANTGBQSA-N
• XLogP: 6.72
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.24
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone (CID 157352856) is [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-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#CC3CC3)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C[C@@H]1CO.

What is the InChIKey of [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is SIBGLTPJVVEWPT-ZVANTGBQSA-N. The full InChI is InChI=1S/C28H38ClN3O3SSi/c1-17-11-20(12-19(17)15-33)32-27-22(14-30-16-31-27)25(34)24-13-21(26(29)36-24)23(10-9-18-7-8-18)35-37(5,6)28(2,3)4/h13-14,16-20,23,33H,7-8,11-12,15H2,1-6H3,(H,30,31,32)/t17-,19+,20-,23?/m0/s1.

What are the key properties of [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone?

[4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 560.24 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 157352856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).