Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine

C₂₅H₃₂N₄O — CID 144531630

About Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine

Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 144531630) has the molecular formula C₂₅H₃₂N₄O and a molecular weight of 404.56 g/mol. Its IUPAC name is ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine
• PubChem CID: 144531630
• Molecular Formula: C₂₅H₃₂N₄O
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.26
• IUPAC Name: ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine
• SMILES: C#CCOc1ccc(CN2CCC(/C(C)=C3/NC=Nc4[nH]ccc43)CC2)cc1.CC
• InChI: InChI=1S/C23H26N4O.C2H6/c1-3-14-28-20-6-4-18(5-7-20)15-27-12-9-19(10-13-27)17(2)22-21-8-11-24-23(21)26-16-25-22;1-2/h1,4-8,11,16,19,24H,9-10,12-15H2,2H3,(H,25,26);1-2H3/b22-17+
• InChIKey: HKHPBGGFPDAVOV-GDHRODDYSA-N
• XLogP: 4.96
• TPSA: 52.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?

The IUPAC name of Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine (CID 144531630) is ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?

The canonical SMILES for Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine is C#CCOc1ccc(CN2CCC(/C(C)=C3/NC=Nc4[nH]ccc43)CC2)cc1.CC.

What is the InChIKey of Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?

The InChIKey is HKHPBGGFPDAVOV-GDHRODDYSA-N. The full InChI is InChI=1S/C23H26N4O.C2H6/c1-3-14-28-20-6-4-18(5-7-20)15-27-12-9-19(10-13-27)17(2)22-21-8-11-24-23(21)26-16-25-22;1-2/h1,4-8,11,16,19,24H,9-10,12-15H2,2H3,(H,25,26);1-2H3/b22-17+;.

What are the key properties of Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine?

Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 404.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;(4E)-4-[1-[1-[(4-prop-2-ynoxyphenyl)methyl]piperidin-4-yl]ethylidene]-3,7-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 144531630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144531630 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.