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

C26H27FN6O — CID 168817815

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

[(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 168817815) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 168817815
• Molecular Formula: C26H27FN6O
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.22
• IUPAC Name: [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: C#Cc1ncc(-c2c(C3=CC[C@H](C(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)c(C)c1F
• InChI: InChI=1S/C26H27FN6O/c1-4-19-22(27)15(2)18(13-29-19)23-20(21-24(28)30-14-31-25(21)32(23)3)16-7-9-17(10-8-16)26(34)33-11-5-6-12-33/h1,7,13-14,17H,5-6,8-12H2,2-3H3,(H2,28,30,31)/t17-/m0/s1
• InChIKey: KELORXWKBZFVSJ-KRWDZBQOSA-N
• XLogP: 3.85
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.85
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 [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone (CID 168817815) is [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-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 [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-pyrrolidin-1-ylmethanone is C#Cc1ncc(-c2c(C3=CC[C@H](C(=O)N4CCCC4)CC3)c3c(N)ncnc3n2C)c(C)c1F.

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

The InChIKey is KELORXWKBZFVSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-4-19-22(27)15(2)18(13-29-19)23-20(21-24(28)30-14-31-25(21)32(23)3)16-7-9-17(10-8-16)26(34)33-11-5-6-12-33/h1,7,13-14,17H,5-6,8-12H2,2-3H3,(H2,28,30,31)/t17-/m0/s1.

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

[(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-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 458.54 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[4-amino-6-(6-ethynyl-5-fluoro-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 168817815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).