2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid

C28H46FN5O5Si2 — CID 154502063

About 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid

2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid (PubChem CID 154502063) has the molecular formula C28H46FN5O5Si2 and a molecular weight of 607.88 g/mol. Its IUPAC name is 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid
• PubChem CID: 154502063
• Molecular Formula: C28H46FN5O5Si2
• Molecular Weight: 607.88 g/mol
• Exact Mass: 607.30
• IUPAC Name: 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC(=O)O)n2)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H46FN5O5Si2/c1-27(2,3)40(7,8)38-16-18-13-21(23(29)25(18)39-41(9,10)28(4,5)6)32-26-19(14-30-17-31-26)24(37)20-11-12-34(33-20)15-22(35)36/h11-12,14,17-18,21,23,25H,13,15-16H2,1-10H3,(H,35,36)(H,30,31,32)/t18-,21-,23-,25-/m1/s1
• InChIKey: IEKRRFQRLYAFSQ-RQNMURNCSA-N
• XLogP: 5.54
• TPSA: 128.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid (CID 154502063) is 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid is CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(CC(=O)O)n2)[C@@H](F)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid?

The InChIKey is IEKRRFQRLYAFSQ-RQNMURNCSA-N. The full InChI is InChI=1S/C28H46FN5O5Si2/c1-27(2,3)40(7,8)38-16-18-13-21(23(29)25(18)39-41(9,10)28(4,5)6)32-26-19(14-30-17-31-26)24(37)20-11-12-34(33-20)15-22(35)36/h11-12,14,17-18,21,23,25H,13,15-16H2,1-10H3,(H,35,36)(H,30,31,32)/t18-,21-,23-,25-/m1/s1.

What are the key properties of 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid?

2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid has a molecular weight of 607.88 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[(1R,2R,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-fluorocyclopentyl]amino]pyrimidine-5-carbonyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 154502063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).