2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

C26H23F2N7O2S — CID 170594069

About 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170594069) has the molecular formula C26H23F2N7O2S and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170594069
• Molecular Formula: C26H23F2N7O2S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1C
• InChI: InChI=1S/C26H23F2N7O2S/c1-5-18(36)35-9-8-17(12(35)2)34(3)25-15-11-31-21(20(28)22(15)32-26(33-25)37-4)13-6-7-16(27)23-19(13)14(10-29)24(30)38-23/h5-7,11-12,17H,1,8-9,30H2,2-4H3
• InChIKey: UDUUWJFTZLDBQH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 121.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170594069) is 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)ncc23)C1C.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is UDUUWJFTZLDBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O2S/c1-5-18(36)35-9-8-17(12(35)2)34(3)25-15-11-31-21(20(28)22(15)32-26(33-25)37-4)13-6-7-16(27)23-19(13)14(10-29)24(30)38-23/h5-7,11-12,17H,1,8-9,30H2,2-4H3.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 535.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(2-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170594069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).