5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile

C25H18FN7O2S — CID 15947678

About 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile

5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile (PubChem CID 15947678) has the molecular formula C25H18FN7O2S and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile
• PubChem CID: 15947678
• Molecular Formula: C25H18FN7O2S
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.12
• IUPAC Name: 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile
• SMILES: CN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2cc(-c3ccc(C#N)c(F)c3)cs2)N=C1N
• InChI: InChI=1S/C25H18FN7O2S/c1-32-23(35)19-11-33(22(34)16-4-5-18(9-28)30-10-16)13-25(19,31-24(32)29)21-7-17(12-36-21)14-2-3-15(8-27)20(26)6-14/h2-7,10,12,19H,11,13H2,1H3,(H2,29,31)
• InChIKey: WXNRLNITAYPHRA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 139.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?

The IUPAC name of 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile (CID 15947678) is 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile is CN1C(=O)C2CN(C(=O)c3ccc(C#N)nc3)CC2(c2cc(-c3ccc(C#N)c(F)c3)cs2)N=C1N.

What is the InChIKey of 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?

The InChIKey is WXNRLNITAYPHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN7O2S/c1-32-23(35)19-11-33(22(34)16-4-5-18(9-28)30-10-16)13-25(19,31-24(32)29)21-7-17(12-36-21)14-2-3-15(8-27)20(26)6-14/h2-7,10,12,19H,11,13H2,1H3,(H2,29,31).

What are the key properties of 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile?

5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile has a molecular weight of 499.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-7a-[4-(4-cyano-3-fluorophenyl)thiophen-2-yl]-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 15947678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).