5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile

C24H19F2N5OS — CID 58832222

About 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile

5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 58832222) has the molecular formula C24H19F2N5OS and a molecular weight of 463.51 g/mol. Its IUPAC name is 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 58832222
• Molecular Formula: C24H19F2N5OS
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.13
• IUPAC Name: 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CN1C(=O)C2CN(c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
• InChI: InChI=1S/C24H19F2N5OS/c1-30-22(32)19-11-31(18-4-2-3-17(25)9-18)13-24(19,29-23(30)28)21-8-16(12-33-21)14-5-6-20(26)15(7-14)10-27/h2-9,12,19H,11,13H2,1H3,(H2,28,29)/t19?,24-/m0/s1
• InChIKey: GUAXWZSZPLMXSG-WIIYFNMSSA-N
• XLogP: 3.68
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 58832222) is 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C2CN(c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.

What is the InChIKey of 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is GUAXWZSZPLMXSG-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H19F2N5OS/c1-30-22(32)19-11-31(18-4-2-3-17(25)9-18)13-24(19,29-23(30)28)21-8-16(12-33-21)14-5-6-20(26)15(7-14)10-27/h2-9,12,19H,11,13H2,1H3,(H2,28,29)/t19?,24-/m0/s1.

What are the key properties of 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 463.51 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(7aR)-2-amino-6-(3-fluorophenyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58832222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).