5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

C44H38F3N13O4 — CID 142422282

About 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one

5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 142422282) has the molecular formula C44H38F3N13O4 and a molecular weight of 869.87 g/mol. Its IUPAC name is 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 142422282
• Molecular Formula: C44H38F3N13O4
• Molecular Weight: 869.87 g/mol
• Exact Mass: 869.31
• IUPAC Name: 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccnc2ncn(Cc3nc(C4C5CN(c6ccc(CCn7cnc8ncn(Cc9nc(C%10C%11CN(c%12cccc(C(F)(F)F)c%12)CC%11%10)no9)c(=O)c87)cc6)CC54)no3)c(=O)c12
• InChI: InChI=1S/C44H38F3N13O4/c1-23-9-11-48-38-34(23)42(61)59(21-49-38)18-32-52-39(54-63-32)35-28-14-57(15-29(28)35)26-7-5-24(6-8-26)10-12-56-20-50-41-37(56)43(62)60(22-51-41)19-33-53-40(55-64-33)36-30-16-58(17-31(30)36)27-4-2-3-25(13-27)44(45,46)47/h2-9,11,13,20-22,28-31,35-36H,10,12,14-19H2,1H3
• InChIKey: QANIVYIOCNAZFN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 184.81 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.87
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one (CID 142422282) is 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is Cc1ccnc2ncn(Cc3nc(C4C5CN(c6ccc(CCn7cnc8ncn(Cc9nc(C%10C%11CN(c%12cccc(C(F)(F)F)c%12)CC%11%10)no9)c(=O)c87)cc6)CC54)no3)c(=O)c12.

What is the InChIKey of 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is QANIVYIOCNAZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F3N13O4/c1-23-9-11-48-38-34(23)42(61)59(21-49-38)18-32-52-39(54-63-32)35-28-14-57(15-29(28)35)26-7-5-24(6-8-26)10-12-56-20-50-41-37(56)43(62)60(22-51-41)19-33-53-40(55-64-33)36-30-16-58(17-31(30)36)27-4-2-3-25(13-27)44(45,46)47/h2-9,11,13,20-22,28-31,35-36H,10,12,14-19H2,1H3.

What are the key properties of 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one?

5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 869.87 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[3-[3-[4-[2-[6-oxo-1-[[3-[3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-7-yl]ethyl]phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 142422282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).