[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone

C28H34Cl2FN3O5Si — CID 150374542

About [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone

[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone (PubChem CID 150374542) has the molecular formula C28H34Cl2FN3O5Si and a molecular weight of 610.59 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone.

Molecular Properties

• Compound Name: [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone
• PubChem CID: 150374542
• Molecular Formula: C28H34Cl2FN3O5Si
• Molecular Weight: 610.59 g/mol
• Exact Mass: 609.16
• IUPAC Name: [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(F)c1CCO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21
• InChI: InChI=1S/C28H34Cl2FN3O5Si/c1-27(2,3)40(6,7)36-13-11-15-16(8-9-18(29)19(15)31)20(35)21-22-23(39-28(4,5)38-22)26(37-21)34-12-10-17-24(30)32-14-33-25(17)34/h8-10,12,14,21-23,26H,11,13H2,1-7H3/t21-,22-,23-,26-/m1/s1
• InChIKey: GYKJWVHZJXJANN-ICLZECGLSA-N
• XLogP: 6.74
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
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 [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone?

The IUPAC name of [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone (CID 150374542) is [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone.

What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone?

The canonical SMILES for [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(F)c1CCO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21.

What is the InChIKey of [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone?

The InChIKey is GYKJWVHZJXJANN-ICLZECGLSA-N. The full InChI is InChI=1S/C28H34Cl2FN3O5Si/c1-27(2,3)40(6,7)36-13-11-15-16(8-9-18(29)19(15)31)20(35)21-22-23(39-28(4,5)38-22)26(37-21)34-12-10-17-24(30)32-14-33-25(17)34/h8-10,12,14,21-23,26H,11,13H2,1-7H3/t21-,22-,23-,26-/m1/s1.

What are the key properties of [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone?

[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone has a molecular weight of 610.59 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chloro-3-fluorophenyl]methanone is sourced from PubChem (CID 150374542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).