[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one

C59H79F6N13O9Si — CID 157355989

About [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one (PubChem CID 157355989) has the molecular formula C59H79F6N13O9Si and a molecular weight of 1256.44 g/mol. Its IUPAC name is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one.

Molecular Properties

• Compound Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one
• PubChem CID: 157355989
• Molecular Formula: C59H79F6N13O9Si
• Molecular Weight: 1256.44 g/mol
• Exact Mass: 1255.58
• IUPAC Name: [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one
• SMILES: C.C.C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CN(C4COC4)C[C@H]3O)ncnc21.O=C(C1=NCc2ncnc(N[C@@H]3CN(C4COC4)C[C@H]3O)c21)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.O=C1COC1
• InChI: InChI=1S/C29H38F3N7O4Si.C24H25F3N6O3.C3H4O2.3CH4/c1-44(2,3)7-6-42-16-39-28-25(27(33-15-34-28)35-22-11-37(12-24(22)40)19-13-43-14-19)26(36-39)29(41)38-10-18(31)9-23(38)20-8-17(30)4-5-21(20)32;25-12-1-2-16(27)15(3-12)19-4-13(26)6-33(19)24(35)22-21-17(5-28-22)29-11-30-23(21)31-18-7-32(8-20(18)34)14-9-36-10-14;4-3-1-5-2-3;;;/h4-5,8,15,18-19,22-24,40H,6-7,9-14,16H2,1-3H3,(H,33,34,35);1-3,11,13-14,18-20,34H,4-10H2,(H,29,30,31);1-2H2;3*1H4/t18-,22+,23+,24+;13-,18+,19+,20+;;;;/m00..../s1
• InChIKey: BIBWYEDZTBYYNS-IZQAXPHKSA-N
• XLogP: 5.92
• TPSA: 247.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.44
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one?

The IUPAC name of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one (CID 157355989) is [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one.

What is the SMILES notation for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one?

The canonical SMILES for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one is C.C.C.C[Si](C)(C)CCOCn1nc(C(=O)N2C[C@@H](F)C[C@@H]2c2cc(F)ccc2F)c2c(N[C@@H]3CN(C4COC4)C[C@H]3O)ncnc21.O=C(C1=NCc2ncnc(N[C@@H]3CN(C4COC4)C[C@H]3O)c21)N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F.O=C1COC1.

What is the InChIKey of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one?

The InChIKey is BIBWYEDZTBYYNS-IZQAXPHKSA-N. The full InChI is InChI=1S/C29H38F3N7O4Si.C24H25F3N6O3.C3H4O2.3CH4/c1-44(2,3)7-6-42-16-39-28-25(27(33-15-34-28)35-22-11-37(12-24(22)40)19-13-43-14-19)26(36-39)29(41)38-10-18(31)9-23(38)20-8-17(30)4-5-21(20)32;25-12-1-2-16(27)15(3-12)19-4-13(26)6-33(19)24(35)22-21-17(5-28-22)29-11-30-23(21)31-18-7-32(8-20(18)34)14-9-36-10-14;4-3-1-5-2-3;;;/h4-5,8,15,18-19,22-24,40H,6-7,9-14,16H2,1-3H3,(H,33,34,35);1-3,11,13-14,18-20,34H,4-10H2,(H,29,30,31);1-2H2;3*1H4/t18-,22+,23+,24+;13-,18+,19+,20+;;;;/m00..../s1.

What are the key properties of [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one?

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one has a molecular weight of 1256.44 g/mol, XLogP of 5.92, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-7H-pyrrolo[3,4-d]pyrimidin-5-yl]methanone;[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(3R,4R)-4-hydroxy-1-(oxetan-3-yl)pyrrolidin-3-yl]amino]-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidin-3-yl]methanone;methane;oxetan-3-one is sourced from PubChem (CID 157355989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).