6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H21N7O — CID 155309094

About 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309094) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309094
• Molecular Formula: C26H21N7O
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.18
• IUPAC Name: 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(C)n1
• InChI: InChI=1S/C26H21N7O/c1-5-18-8-11-20(16(3)32-18)23-21(22-24(27)29-14-30-25(22)33(23)4)17-6-9-19(10-7-17)34-26-28-13-12-15(2)31-26/h1,6-14H,2-4H3,(H2,27,29,30)
• InChIKey: YENYECPNJOXEMO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 104.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309094) is 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c3c(N)ncnc3n2C)c(C)n1.

What is the InChIKey of 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is YENYECPNJOXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c1-5-18-8-11-20(16(3)32-18)23-21(22-24(27)29-14-30-25(22)33(23)4)17-6-9-19(10-7-17)34-26-28-13-12-15(2)31-26/h1,6-14H,2-4H3,(H2,27,29,30).

What are the key properties of 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 447.50 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).