7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

C25H30ClIN6O3SSi — CID 168916727

About 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine

7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 168916727) has the molecular formula C25H30ClIN6O3SSi and a molecular weight of 685.06 g/mol. Its IUPAC name is 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 168916727
• Molecular Formula: C25H30ClIN6O3SSi
• Molecular Weight: 685.06 g/mol
• Exact Mass: 684.06
• IUPAC Name: 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)[Si](C)(C)OCc1ccnc(CNc2nc(Cl)nc3c2c(I)cn3S(=O)(=O)Cc2ccccc2)n1
• InChI: InChI=1S/C25H30ClIN6O3SSi/c1-25(2,3)38(4,5)36-15-18-11-12-28-20(30-18)13-29-22-21-19(27)14-33(23(21)32-24(26)31-22)37(34,35)16-17-9-7-6-8-10-17/h6-12,14H,13,15-16H2,1-5H3,(H,29,31,32)
• InChIKey: LCTSDWTXNBKGDC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.06
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine (CID 168916727) is 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)[Si](C)(C)OCc1ccnc(CNc2nc(Cl)nc3c2c(I)cn3S(=O)(=O)Cc2ccccc2)n1.

What is the InChIKey of 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is LCTSDWTXNBKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClIN6O3SSi/c1-25(2,3)38(4,5)36-15-18-11-12-28-20(30-18)13-29-22-21-19(27)14-33(23(21)32-24(26)31-22)37(34,35)16-17-9-7-6-8-10-17/h6-12,14H,13,15-16H2,1-5H3,(H,29,31,32).

What are the key properties of 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine?

7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 685.06 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzylsulfonyl-N-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrimidin-2-yl]methyl]-2-chloro-5-iodopyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168916727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).