cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane

C18H20N8OS — CID 153297434

About cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane

cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane (PubChem CID 153297434) has the molecular formula C18H20N8OS and a molecular weight of 396.48 g/mol. Its IUPAC name is cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane.

Molecular Properties

• Compound Name: cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane
• PubChem CID: 153297434
• Molecular Formula: C18H20N8OS
• Molecular Weight: 396.48 g/mol
• Exact Mass: 396.15
• IUPAC Name: cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane
• SMILES: [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=NC)C2CC2)C1
• InChI: InChI=1S/C18H20N8OS/c1-19-9-18(10-25(11-18)28(27,20-2)14-3-4-14)26-8-13(7-24-26)16-15-5-6-21-17(15)23-12-22-16/h5-8,12,14H,3-4,9-11H2,2H3,(H,21,22,23)
• InChIKey: OGNUEKMRWVCIIR-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 96.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.48
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane?

The IUPAC name of cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane (CID 153297434) is cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane.

What is the SMILES notation for cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane?

The canonical SMILES for cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane is [C-]#[N+]CC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=NC)C2CC2)C1.

What is the InChIKey of cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane?

The InChIKey is OGNUEKMRWVCIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8OS/c1-19-9-18(10-25(11-18)28(27,20-2)14-3-4-14)26-8-13(7-24-26)16-15-5-6-21-17(15)23-12-22-16/h5-8,12,14H,3-4,9-11H2,2H3,(H,21,22,23).

What are the key properties of cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane?

cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane has a molecular weight of 396.48 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-(isocyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-methylimino-oxo-λ6-sulfane is sourced from PubChem (CID 153297434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).