4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine

C30H24F2N6O5S — CID 135365140

About 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine

4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 135365140) has the molecular formula C30H24F2N6O5S and a molecular weight of 618.62 g/mol. Its IUPAC name is 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine
• PubChem CID: 135365140
• Molecular Formula: C30H24F2N6O5S
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine
• SMILES: COc1ccc(-c2nn([C@H](C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1CNS(=O)O
• InChI: InChI=1S/C30H24F2N6O5S/c1-15(28-23(16-5-3-6-19(31)12-16)27(39)24-20(32)7-4-8-22(24)43-28)38-30-25(29(33)34-14-35-30)26(37-38)17-9-10-21(42-2)18(11-17)13-36-44(40)41/h3-12,14-15,36H,13H2,1-2H3,(H,40,41)(H2,33,34,35)/t15-/m1/s1
• InChIKey: VAJIXLPEOGXZHD-OAHLLOKOSA-N
• XLogP: 4.97
• TPSA: 158.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine?

The IUPAC name of 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine (CID 135365140) is 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine.

What is the SMILES notation for 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine?

The canonical SMILES for 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine is COc1ccc(-c2nn([C@H](C)c3oc4cccc(F)c4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1CNS(=O)O.

What is the InChIKey of 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine?

The InChIKey is VAJIXLPEOGXZHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C30H24F2N6O5S/c1-15(28-23(16-5-3-6-19(31)12-16)27(39)24-20(32)7-4-8-22(24)43-28)38-30-25(29(33)34-14-35-30)26(37-38)17-9-10-21(42-2)18(11-17)13-36-44(40)41/h3-12,14-15,36H,13H2,1-2H3,(H,40,41)(H2,33,34,35)/t15-/m1/s1.

What are the key properties of 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine?

4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 618.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 135365140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).