[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

C32H54ClN3O4SSi2 — CID 174058154

About [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 174058154) has the molecular formula C32H54ClN3O4SSi2 and a molecular weight of 668.49 g/mol. Its IUPAC name is [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
• PubChem CID: 174058154
• Molecular Formula: C32H54ClN3O4SSi2
• Molecular Weight: 668.49 g/mol
• Exact Mass: 667.31
• IUPAC Name: [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
• SMILES: CC(C)[Si](O[C@@H]1CC[C@@](CO)(Nc2ncncc2C(=O)c2cc([C@@H](C)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C1)(C(C)C)C(C)C
• InChI: InChI=1S/C32H54ClN3O4SSi2/c1-20(2)43(21(3)4,22(5)6)40-24-13-14-32(16-24,18-37)36-30-26(17-34-19-35-30)28(38)27-15-25(29(33)41-27)23(7)39-42(11,12)31(8,9)10/h15,17,19-24,37H,13-14,16,18H2,1-12H3,(H,34,35,36)/t23-,24-,32-/m1/s1
• InChIKey: VULVRHWJDLJQKJ-GOFIJKOKSA-N
• XLogP: 9.39
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.49
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?

The IUPAC name of [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (CID 174058154) is [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.

What is the SMILES notation for [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?

The canonical SMILES for [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is CC(C)[Si](O[C@@H]1CC[C@@](CO)(Nc2ncncc2C(=O)c2cc([C@@H](C)O[Si](C)(C)C(C)(C)C)c(Cl)s2)C1)(C(C)C)C(C)C.

What is the InChIKey of [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?

The InChIKey is VULVRHWJDLJQKJ-GOFIJKOKSA-N. The full InChI is InChI=1S/C32H54ClN3O4SSi2/c1-20(2)43(21(3)4,22(5)6)40-24-13-14-32(16-24,18-37)36-30-26(17-34-19-35-30)28(38)27-15-25(29(33)41-27)23(7)39-42(11,12)31(8,9)10/h15,17,19-24,37H,13-14,16,18H2,1-12H3,(H,34,35,36)/t23-,24-,32-/m1/s1.

What are the key properties of [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?

[4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 668.49 g/mol, XLogP of 9.39, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R)-1-(hydroxymethyl)-3-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 174058154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).