6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

C24H21FN6O2 — CID 172562905

About 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide

6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 172562905) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 172562905
• Molecular Formula: C24H21FN6O2
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.17
• IUPAC Name: 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: COc1ccc(C)c(-n2c(N)c(C(N)=O)c3c(C#Cc4ccncc4F)nc(C)nc32)c1C
• InChI: InChI=1S/C24H21FN6O2/c1-12-5-8-18(33-4)13(2)21(12)31-22(26)20(23(27)32)19-17(29-14(3)30-24(19)31)7-6-15-9-10-28-11-16(15)25/h5,8-11H,26H2,1-4H3,(H2,27,32)
• InChIKey: JCRIQEPDANJTTG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 172562905) is 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is COc1ccc(C)c(-n2c(N)c(C(N)=O)c3c(C#Cc4ccncc4F)nc(C)nc32)c1C.

What is the InChIKey of 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is JCRIQEPDANJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-12-5-8-18(33-4)13(2)21(12)31-22(26)20(23(27)32)19-17(29-14(3)30-24(19)31)7-6-15-9-10-28-11-16(15)25/h5,8-11H,26H2,1-4H3,(H2,27,32).

What are the key properties of 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?

6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[2-(3-fluoro-4-pyridinyl)ethynyl]-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 172562905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).