[(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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone

C29H37Cl2N3O5Si — CID 153432497

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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone (PubChem CID 153432497) has the molecular formula C29H37Cl2N3O5Si and a molecular weight of 606.62 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone
• PubChem CID: 153432497
• Molecular Formula: C29H37Cl2N3O5Si
• Molecular Weight: 606.62 g/mol
• Exact Mass: 605.19
• 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1CCCO[Si](C)(C)C(C)(C)C)O[C@H]2n1ccc2c(Cl)ncnc21
• InChI: InChI=1S/C29H37Cl2N3O5Si/c1-28(2,3)40(6,7)36-14-8-9-17-15-18(30)10-11-19(17)21(35)22-23-24(39-29(4,5)38-23)27(37-22)34-13-12-20-25(31)32-16-33-26(20)34/h10-13,15-16,22-24,27H,8-9,14H2,1-7H3/t22-,23-,24-,27-/m1/s1
• InChIKey: IYLGLYDOOUNTMI-ANNHOSHMSA-N
• XLogP: 6.99
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone (CID 153432497) 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)cc1CCCO[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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone?

The InChIKey is IYLGLYDOOUNTMI-ANNHOSHMSA-N. The full InChI is InChI=1S/C29H37Cl2N3O5Si/c1-28(2,3)40(6,7)36-14-8-9-17-15-18(30)10-11-19(17)21(35)22-23-24(39-29(4,5)38-23)27(37-22)34-13-12-20-25(31)32-16-33-26(20)34/h10-13,15-16,22-24,27H,8-9,14H2,1-7H3/t22-,23-,24-,27-/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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone has a molecular weight of 606.62 g/mol, XLogP of 6.99, 8 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-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-chlorophenyl]methanone is sourced from PubChem (CID 153432497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).