2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol

C52H76N16O4S2Si2 — CID 157050824

About 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol

2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol (PubChem CID 157050824) has the molecular formula C52H76N16O4S2Si2 and a molecular weight of 1109.59 g/mol. Its IUPAC name is 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol.

Molecular Properties

• Compound Name: 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol
• PubChem CID: 157050824
• Molecular Formula: C52H76N16O4S2Si2
• Molecular Weight: 1109.59 g/mol
• Exact Mass: 1108.52
• IUPAC Name: 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol
• SMILES: CC(C)(C)C(=O)n1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=N[Si](C)(C)C(C)(C)C)C5CC5)C4)c3)ncnc21.CC(C)(C)[Si](C)(C)N=S(=O)(C1CC1)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CO
• InChI: InChI=1S/C28H40N8O2SSi.C23H32N8OSSi.CH4O/c1-26(2,3)25(37)35-14-11-22-23(30-19-31-24(22)35)20-15-32-36(16-20)28(12-13-29)17-34(18-28)39(38,21-9-10-21)33-40(7,8)27(4,5)6;1-22(2,3)34(4,5)29-33(32,18-6-7-18)30-14-23(15-30,9-10-24)31-13-17(12-28-31)20-19-8-11-25-21(19)27-16-26-20;1-2/h11,14-16,19,21H,9-10,12,17-18H2,1-8H3;8,11-13,16,18H,6-7,9,14-15H2,1-5H3,(H,25,26,27);2H,1H3
• InChIKey: AAELVLXZRYVVEV-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 258.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.59
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol?

The IUPAC name of 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol (CID 157050824) is 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol.

What is the SMILES notation for 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol?

The canonical SMILES for 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol is CC(C)(C)C(=O)n1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=N[Si](C)(C)C(C)(C)C)C5CC5)C4)c3)ncnc21.CC(C)(C)[Si](C)(C)N=S(=O)(C1CC1)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.CO.

What is the InChIKey of 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol?

The InChIKey is AAELVLXZRYVVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2SSi.C23H32N8OSSi.CH4O/c1-26(2,3)25(37)35-14-11-22-23(30-19-31-24(22)35)20-15-32-36(16-20)28(12-13-29)17-34(18-28)39(38,21-9-10-21)33-40(7,8)27(4,5)6;1-22(2,3)34(4,5)29-33(32,18-6-7-18)30-14-23(15-30,9-10-24)31-13-17(12-28-31)20-19-8-11-25-21(19)27-16-26-20;1-2/h11,14-16,19,21H,9-10,12,17-18H2,1-8H3;8,11-13,16,18H,6-7,9,14-15H2,1-5H3,(H,25,26,27);2H,1H3.

What are the key properties of 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol?

2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol has a molecular weight of 1109.59 g/mol, XLogP of 9.36, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-[7-(2,2-dimethylpropanoyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[N-[tert-butyl(dimethyl)silyl]-S-cyclopropylsulfonimidoyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile;methanol is sourced from PubChem (CID 157050824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).