2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C29H30F3N7O2S — CID 168976523

About 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 168976523) has the molecular formula C29H30F3N7O2S and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 168976523
• Molecular Formula: C29H30F3N7O2S
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(OC2CCNC2C)c2cnc(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C22H18F2N6O2S.C7H12FN/c1-9-14(5-6-27-9)32-21-12-8-28-17(16(24)18(12)29-22(30-21)31-2)10-3-4-13(23)19-15(10)11(7-25)20(26)33-19;8-6-4-7-2-1-3-9(7)5-6/h3-4,8-9,14,27H,5-6,26H2,1-2H3;6-7H,1-5H2
• InChIKey: FYVRDENGJHJKHS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 168976523) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(OC2CCNC2C)c2cnc(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is FYVRDENGJHJKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2S.C7H12FN/c1-9-14(5-6-27-9)32-21-12-8-28-17(16(24)18(12)29-22(30-21)31-2)10-3-4-13(23)19-15(10)11(7-25)20(26)33-19;8-6-4-7-2-1-3-9(7)5-6/h3-4,8-9,14,27H,5-6,26H2,1-2H3;6-7H,1-5H2.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 597.67 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(2-methylpyrrolidin-3-yl)oxypyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 168976523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).