1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one

C25H27N5O3 — CID 138463691

About 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 138463691) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 138463691
• Molecular Formula: C25H27N5O3
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.21
• IUPAC Name: 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: C=C(/C=C(\C=C(/C)C#Cc1cn(C2CCN(C(=O)C#CC)C2)c2ncnc(N)c12)OC)OC
• InChI: InChI=1S/C25H27N5O3/c1-6-7-22(31)29-11-10-20(15-29)30-14-19(23-24(26)27-16-28-25(23)30)9-8-17(2)12-21(33-5)13-18(3)32-4/h12-14,16,20H,3,10-11,15H2,1-2,4-5H3,(H2,26,27,28)/b17-12+,21-13+
• InChIKey: RTCUWAMNMUNEGT-ZQWOEWKVSA-N
• XLogP: 2.80
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 138463691) is 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one is C=C(/C=C(\C=C(/C)C#Cc1cn(C2CCN(C(=O)C#CC)C2)c2ncnc(N)c12)OC)OC.

What is the InChIKey of 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is RTCUWAMNMUNEGT-ZQWOEWKVSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-6-7-22(31)29-11-10-20(15-29)30-14-19(23-24(26)27-16-28-25(23)30)9-8-17(2)12-21(33-5)13-18(3)32-4/h12-14,16,20H,3,10-11,15H2,1-2,4-5H3,(H2,26,27,28)/b17-12+,21-13+.

What are the key properties of 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one?

1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 445.52 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[(3E,5E)-5,7-dimethoxy-3-methylocta-3,5,7-trien-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 138463691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).