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

C38H59N3O3SSi2 — CID 131745526

About [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2-phenylethyl)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-phenylethyl)thiophen-2-yl]methanone (PubChem CID 131745526) has the molecular formula C38H59N3O3SSi2 and a molecular weight of 694.15 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-phenylethyl)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-phenylethyl)thiophen-2-yl]methanone
• PubChem CID: 131745526
• Molecular Formula: C38H59N3O3SSi2
• Molecular Weight: 694.15 g/mol
• Exact Mass: 693.38
• IUPAC Name: [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2-phenylethyl)thiophen-2-yl]methanone
• SMILES: CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CCc3ccccc3)cs2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C38H59N3O3SSi2/c1-26(2)47(27(3)4,28(5)6)44-34-21-32(20-31(34)23-43-46(10,11)38(7,8)9)41-37-33(22-39-25-40-37)36(42)35-19-30(24-45-35)18-17-29-15-13-12-14-16-29/h12-16,19,22,24-28,31-32,34H,17-18,20-21,23H2,1-11H3,(H,39,40,41)/t31-,32-,34+/m1/s1
• InChIKey: HXTKYMIVLBKOND-JMMYRPRQSA-N
• XLogP: 10.33
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.15
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-phenylethyl)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-phenylethyl)thiophen-2-yl]methanone (CID 131745526) is [4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-[4-(2-phenylethyl)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-phenylethyl)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-phenylethyl)thiophen-2-yl]methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(CCc3ccccc3)cs2)C[C@@H]1CO[Si](C)(C)C(C)(C)C)(C(C)C)C(C)C.

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-phenylethyl)thiophen-2-yl]methanone?

The InChIKey is HXTKYMIVLBKOND-JMMYRPRQSA-N. The full InChI is InChI=1S/C38H59N3O3SSi2/c1-26(2)47(27(3)4,28(5)6)44-34-21-32(20-31(34)23-43-46(10,11)38(7,8)9)41-37-33(22-39-25-40-37)36(42)35-19-30(24-45-35)18-17-29-15-13-12-14-16-29/h12-16,19,22,24-28,31-32,34H,17-18,20-21,23H2,1-11H3,(H,39,40,41)/t31-,32-,34+/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-phenylethyl)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-phenylethyl)thiophen-2-yl]methanone has a molecular weight of 694.15 g/mol, XLogP of 10.33, 15 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 131745526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).