5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C22H29ClF2N4O3Si — CID 87576136

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 87576136) has the molecular formula C22H29ClF2N4O3Si and a molecular weight of 499.03 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 87576136
• Molecular Formula: C22H29ClF2N4O3Si
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.17
• IUPAC Name: 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: Cc1c(CN2CC(CO[Si](C)(C)C(C)(C)C)c3c(Cl)nc(N)nc32)ccc2c1OC(F)(F)O2
• InChI: InChI=1S/C22H29ClF2N4O3Si/c1-12-13(7-8-15-17(12)32-22(24,25)31-15)9-29-10-14(11-30-33(5,6)21(2,3)4)16-18(23)27-20(26)28-19(16)29/h7-8,14H,9-11H2,1-6H3,(H2,26,27,28)
• InChIKey: PELVPRKRTPBHLC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 82.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 87576136) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is Cc1c(CN2CC(CO[Si](C)(C)C(C)(C)C)c3c(Cl)nc(N)nc32)ccc2c1OC(F)(F)O2.

What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is PELVPRKRTPBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF2N4O3Si/c1-12-13(7-8-15-17(12)32-22(24,25)31-15)9-29-10-14(11-30-33(5,6)21(2,3)4)16-18(23)27-20(26)28-19(16)29/h7-8,14H,9-11H2,1-6H3,(H2,26,27,28).

What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 499.03 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(2,2-difluoro-4-methyl-1,3-benzodioxol-5-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 87576136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).