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

C25H19F2N5O2S — CID 15947785

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

4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 15947785) has the molecular formula C25H19F2N5O2S and a molecular weight of 491.52 g/mol. Its IUPAC name is 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 15947785
• Molecular Formula: C25H19F2N5O2S
• Molecular Weight: 491.52 g/mol
• Exact Mass: 491.12
• IUPAC Name: 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CN1C(=O)C2CN(C(=O)c3cccc(F)c3)C[C@]2(c2cc(-c3ccc(C#N)c(F)c3)cs2)N=C1N
• InChI: InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)7-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-16(10-28)20(27)8-14/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19?,25-/m0/s1
• InChIKey: BVQHUNWMVNTORP-BIAFCPFJSA-N
• XLogP: 3.32
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 15947785) is 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-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 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]-2-fluorobenzonitrile?

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

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

The InChIKey is BVQHUNWMVNTORP-BIAFCPFJSA-N. The full InChI is InChI=1S/C25H19F2N5O2S/c1-31-23(34)19-11-32(22(33)15-3-2-4-18(26)7-15)13-25(19,30-24(31)29)21-9-17(12-35-21)14-5-6-16(10-28)20(27)8-14/h2-9,12,19H,11,13H2,1H3,(H2,29,30)/t19?,25-/m0/s1.

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

4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-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 491.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(7aR)-2-amino-6-(3-fluorobenzoyl)-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 15947785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).