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

C26H30N4O2 — CID 67035576

IUPAC7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyMVYYTSBUZGTYKV-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.44
Rot. Bonds5

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 Name7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID67035576
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name7-(4-methylidenecyclohexyl)-5-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=C1CCC(n2cc(-c3cccc(OCC45CCC(CC4)O5)c3)c3c(N)ncnc32)CC1
InChIInChI=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)
InChIKeyMVYYTSBUZGTYKV-UHFFFAOYSA-N
XLogP5.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).