6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C29H23FN8O2 — CID 155309903

About 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309903) has the molecular formula C29H23FN8O2 and a molecular weight of 534.56 g/mol. Its IUPAC name is 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309903
• Molecular Formula: C29H23FN8O2
• Molecular Weight: 534.56 g/mol
• Exact Mass: 534.19
• IUPAC Name: 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C#Cc1nc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)c(OC)cc2n1C
• InChI: InChI=1S/C29H23FN8O2/c1-6-23-36-19-12-17(22(39-5)13-20(19)37(23)3)26-24(25-27(31)33-14-34-28(25)38(26)4)16-7-8-21(18(30)11-16)40-29-32-10-9-15(2)35-29/h1,7-14H,2-5H3,(H2,31,33,34)
• InChIKey: MJMARZKZVIWCMN-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 118.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.56
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 155309903) is 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1nc2cc(-c3c(-c4ccc(Oc5nccc(C)n5)c(F)c4)c4c(N)ncnc4n3C)c(OC)cc2n1C.

What is the InChIKey of 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is MJMARZKZVIWCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN8O2/c1-6-23-36-19-12-17(22(39-5)13-20(19)37(23)3)26-24(25-27(31)33-14-34-28(25)38(26)4)16-7-8-21(18(30)11-16)40-29-32-10-9-15(2)35-29/h1,7-14H,2-5H3,(H2,31,33,34).

What are the key properties of 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?

6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 534.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-ethynyl-6-methoxy-1-methylbenzimidazol-5-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).