[(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone

C26H28N6O — CID 155287738

About [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone

[(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 155287738) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 155287738
• Molecular Formula: C26H28N6O
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.23
• IUPAC Name: [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: C#Cc1cc(C)c(-c2c(C3=CC[C@@H](C(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)cn1
• InChI: InChI=1S/C26H28N6O/c1-4-19-13-16(2)20(14-28-19)23-21(22-24(27)29-15-30-25(22)31(23)3)17-7-9-18(10-8-17)26(33)32-11-5-6-12-32/h1,7,13-15,18H,5-6,8-12H2,2-3H3,(H2,27,29,30)/t18-/m1/s1
• InChIKey: CZDOWXGXPHNTNN-GOSISDBHSA-N
• XLogP: 3.71
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.71
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 [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 155287738) is [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone is C#Cc1cc(C)c(-c2c(C3=CC[C@@H](C(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)cn1.

What is the InChIKey of [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is CZDOWXGXPHNTNN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N6O/c1-4-19-13-16(2)20(14-28-19)23-21(22-24(27)29-15-30-25(22)31(23)3)17-7-9-18(10-8-17)26(33)32-11-5-6-12-32/h1,7,13-15,18H,5-6,8-12H2,2-3H3,(H2,27,29,30)/t18-/m1/s1.

What are the key properties of [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

[(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 440.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155287738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).