1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide

C29H32N6O2 — CID 155310238

About 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide

1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 155310238) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 155310238
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1cc(C)c(-c2c(C3=CCC(C(=O)N4CCCC4C(N)=O)CC3)c3c(C)ncnc3n2C)c(C)n1
• InChI: InChI=1S/C29H32N6O2/c1-6-21-14-16(2)23(18(4)33-21)26-25(24-17(3)31-15-32-28(24)34(26)5)19-9-11-20(12-10-19)29(37)35-13-7-8-22(35)27(30)36/h1,9,14-15,20,22H,7-8,10-13H2,2-5H3,(H2,30,36)
• InChIKey: CTOLFUXVJYRGGR-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide (CID 155310238) is 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide is C#Cc1cc(C)c(-c2c(C3=CCC(C(=O)N4CCCC4C(N)=O)CC3)c3c(C)ncnc3n2C)c(C)n1.

What is the InChIKey of 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is CTOLFUXVJYRGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-6-21-14-16(2)23(18(4)33-21)26-25(24-17(3)31-15-32-28(24)34(26)5)19-9-11-20(12-10-19)29(37)35-13-7-8-22(35)27(30)36/h1,9,14-15,20,22H,7-8,10-13H2,2-5H3,(H2,30,36).

What are the key properties of 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide?

1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 496.62 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-4,7-dimethylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155310238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).