[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

C32H36ClN3O3Si — CID 155738646

About [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 155738646) has the molecular formula C32H36ClN3O3Si and a molecular weight of 574.20 g/mol. Its IUPAC name is [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 155738646
• Molecular Formula: C32H36ClN3O3Si
• Molecular Weight: 574.20 g/mol
• Exact Mass: 573.22
• IUPAC Name: [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: Cc1cn([C@@H]2C=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(Cl)c12
• InChI: InChI=1S/C32H36ClN3O3Si/c1-21-18-36(30-26(21)29(33)34-20-35-30)25-17-22(27-28(25)39-32(5,6)38-27)19-37-40(31(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-18,20,25,27-28H,19H2,1-6H3/t25-,27-,28+/m1/s1
• InChIKey: DMQJXQMAZKBIBA-KZQOYIJHSA-N
• XLogP: 5.97
• TPSA: 58.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.20
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane (CID 155738646) is [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is Cc1cn([C@@H]2C=C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3OC(C)(C)O[C@H]32)c2ncnc(Cl)c12.

What is the InChIKey of [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is DMQJXQMAZKBIBA-KZQOYIJHSA-N. The full InChI is InChI=1S/C32H36ClN3O3Si/c1-21-18-36(30-26(21)29(33)34-20-35-30)25-17-22(27-28(25)39-32(5,6)38-27)19-37-40(31(2,3)4,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-18,20,25,27-28H,19H2,1-6H3/t25-,27-,28+/m1/s1.

What are the key properties of [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane?

[(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 574.20 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,6R,6aS)-6-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 155738646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).