[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone

C39H57N3O4SSi2 — CID 131745528

About [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone

[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone (PubChem CID 131745528) has the molecular formula C39H57N3O4SSi2 and a molecular weight of 720.14 g/mol. Its IUPAC name is [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone
• PubChem CID: 131745528
• Molecular Formula: C39H57N3O4SSi2
• Molecular Weight: 720.14 g/mol
• Exact Mass: 719.36
• IUPAC Name: [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone
• SMILES: COc1ccccc1C#Cc1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)c1
• InChI: InChI=1S/C39H57N3O4SSi2/c1-26(2)49(27(3)4,28(5)6)46-35-21-32(20-31(35)23-45-48(11,12)39(7,8)9)42-38-33(22-40-25-41-38)37(43)36-19-29(24-47-36)17-18-30-15-13-14-16-34(30)44-10/h13-16,19,22,24-28,31-32,35H,20-21,23H2,1-12H3,(H,40,41,42)/t31-,32-,35+/m1/s1
• InChIKey: UVDJWIBOZACJRL-FAJRIDIVSA-N
• XLogP: 9.95
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.14
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone?

The IUPAC name of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone (CID 131745528) is [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone.

What is the SMILES notation for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone?

The canonical SMILES for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone is COc1ccccc1C#Cc1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C2)c1.

What is the InChIKey of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone?

The InChIKey is UVDJWIBOZACJRL-FAJRIDIVSA-N. The full InChI is InChI=1S/C39H57N3O4SSi2/c1-26(2)49(27(3)4,28(5)6)46-35-21-32(20-31(35)23-45-48(11,12)39(7,8)9)42-38-33(22-40-25-41-38)37(43)36-19-29(24-47-36)17-18-30-15-13-14-16-34(30)44-10/h13-16,19,22,24-28,31-32,35H,20-21,23H2,1-12H3,(H,40,41,42)/t31-,32-,35+/m1/s1.

What are the key properties of [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone?

[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone has a molecular weight of 720.14 g/mol, XLogP of 9.95, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-[2-(2-methoxyphenyl)ethynyl]thiophen-2-yl]methanone is sourced from PubChem (CID 131745528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).