[3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate

C39H50ClN9O8S — CID 164851089

About [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate

[3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate (PubChem CID 164851089) has the molecular formula C39H50ClN9O8S and a molecular weight of 840.40 g/mol. Its IUPAC name is [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate
• PubChem CID: 164851089
• Molecular Formula: C39H50ClN9O8S
• Molecular Weight: 840.40 g/mol
• Exact Mass: 839.32
• IUPAC Name: [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate
• SMILES: CC(=O)OCc1nc2c(Sc3ccnc(NC(=O)OC(C)(C)C)c3Cl)nn(C3CCCCO3)c2nc1N1CCC2C(C1)C2(CNC(=O)OC(C)(C)C)c1cc(C)on1
• InChI: InChI=1S/C39H50ClN9O8S/c1-21-17-27(47-57-21)39(20-42-35(51)55-37(3,4)5)23-13-15-48(18-24(23)39)32-25(19-54-22(2)50)43-30-33(45-32)49(28-11-9-10-16-53-28)46-34(30)58-26-12-14-41-31(29(26)40)44-36(52)56-38(6,7)8/h12,14,17,23-24,28H,9-11,13,15-16,18-20H2,1-8H3,(H,42,51)(H,41,44,52)
• InChIKey: HEJGYFQKQMCGEP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 197.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.40
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The IUPAC name of [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate (CID 164851089) is [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate.

What is the SMILES notation for [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The canonical SMILES for [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate is CC(=O)OCc1nc2c(Sc3ccnc(NC(=O)OC(C)(C)C)c3Cl)nn(C3CCCCO3)c2nc1N1CCC2C(C1)C2(CNC(=O)OC(C)(C)C)c1cc(C)on1.

What is the InChIKey of [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

The InChIKey is HEJGYFQKQMCGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN9O8S/c1-21-17-27(47-57-21)39(20-42-35(51)55-37(3,4)5)23-13-15-48(18-24(23)39)32-25(19-54-22(2)50)43-30-33(45-32)49(28-11-9-10-16-53-28)46-34(30)58-26-12-14-41-31(29(26)40)44-36(52)56-38(6,7)8/h12,14,17,23-24,28H,9-11,13,15-16,18-20H2,1-8H3,(H,42,51)(H,41,44,52).

What are the key properties of [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate?

[3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate has a molecular weight of 840.40 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]sulfanyl]-6-[7-(5-methyl-1,2-oxazol-3-yl)-7-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-5-yl]methyl acetate is sourced from PubChem (CID 164851089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).