2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

C23H31ClF2N6O2Si — CID 176889059

About 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 176889059) has the molecular formula C23H31ClF2N6O2Si and a molecular weight of 525.08 g/mol. Its IUPAC name is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 176889059
• Molecular Formula: C23H31ClF2N6O2Si
• Molecular Weight: 525.08 g/mol
• Exact Mass: 524.19
• IUPAC Name: 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)N(c2cnc(N3CCC(F)(F)C3)nc2)c2nc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c21
• InChI: InChI=1S/C23H31ClF2N6O2Si/c1-21(2,3)35(6,7)34-12-15-29-17(24)16-18(30-15)32(19(33)22(16,4)5)14-10-27-20(28-11-14)31-9-8-23(25,26)13-31/h10-11H,8-9,12-13H2,1-7H3
• InChIKey: QDXVBXQTXLROQJ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one (CID 176889059) is 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)N(c2cnc(N3CCC(F)(F)C3)nc2)c2nc(CO[Si](C)(C)C(C)(C)C)nc(Cl)c21.

What is the InChIKey of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is QDXVBXQTXLROQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClF2N6O2Si/c1-21(2,3)35(6,7)34-12-15-29-17(24)16-18(30-15)32(19(33)22(16,4)5)14-10-27-20(28-11-14)31-9-8-23(25,26)13-31/h10-11H,8-9,12-13H2,1-7H3.

What are the key properties of 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one?

2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 525.08 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]-5,5-dimethylpyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 176889059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).