7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H30N4O2 — CID 67035576

About 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 67035576) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 67035576
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=C1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C26H30N4O2/c1-17-5-7-19(8-6-17)30-14-22(23-24(27)28-16-29-25(23)30)18-3-2-4-21(13-18)31-15-26-11-9-20(32-26)10-12-26/h2-4,13-14,16,19-20H,1,5-12,15H2,(H2,27,28,29)
• InChIKey: MVYYTSBUZGTYKV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 67035576) is 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=C1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is MVYYTSBUZGTYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-17-5-7-19(8-6-17)30-14-22(23-24(27)28-16-29-25(23)30)18-3-2-4-21(13-18)31-15-26-11-9-20(32-26)10-12-26/h2-4,13-14,16,19-20H,1,5-12,15H2,(H2,27,28,29).

What are the key properties of 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 67035576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).