5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane

C₃₁H₃₅N₅O — CID 155722782

About 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane

5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane (PubChem CID 155722782) has the molecular formula C₃₁H₃₅N₅O and a molecular weight of 493.66 g/mol. Its IUPAC name is 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane.

Molecular Properties

• Compound Name: 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane
• PubChem CID: 155722782
• Molecular Formula: C₃₁H₃₅N₅O
• Molecular Weight: 493.66 g/mol
• Exact Mass: 493.28
• IUPAC Name: 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane
• SMILES: C#Cc1cc(C)c(-c2c(C3=CCC(Oc4nc(C)ccc4C)CC3)c3c(C)ncnc3n2C)cn1.CC
• InChI: InChI=1S/C29H29N5O.C2H6/c1-7-22-14-18(3)24(15-30-22)27-26(25-20(5)31-16-32-28(25)34(27)6)21-10-12-23(13-11-21)35-29-17(2)8-9-19(4)33-29;1-2/h1,8-10,14-16,23H,11-13H2,2-6H3;1-2H3
• InChIKey: ASABTZCBSXCBDY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane?

The IUPAC name of 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane (CID 155722782) is 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane.

What is the SMILES notation for 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane?

The canonical SMILES for 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane is C#Cc1cc(C)c(-c2c(C3=CCC(Oc4nc(C)ccc4C)CC3)c3c(C)ncnc3n2C)cn1.CC.

What is the InChIKey of 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane?

The InChIKey is ASABTZCBSXCBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O.C2H6/c1-7-22-14-18(3)24(15-30-22)27-26(25-20(5)31-16-32-28(25)34(27)6)21-10-12-23(13-11-21)35-29-17(2)8-9-19(4)33-29;1-2/h1,8-10,14-16,23H,11-13H2,2-6H3;1-2H3.

What are the key properties of 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane?

5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane has a molecular weight of 493.66 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3,6-dimethyl-2-pyridinyl)oxy]cyclohexen-1-yl]-6-(6-ethynyl-4-methyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidine;ethane is sourced from PubChem (CID 155722782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155722782 — identifiers, structure, computed properties (public domain)

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