7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C18H22N4O2 — CID 166881992

About 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166881992) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 166881992
• Molecular Formula: C18H22N4O2
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17
• IUPAC Name: 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1=C[C@@]2(C1)C[C@@H](n1ccc3c(N)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12
• InChI: InChI=1S/C18H22N4O2/c1-10-6-18(7-10)8-12(13-14(18)24-17(2,3)23-13)22-5-4-11-15(19)20-9-21-16(11)22/h4-6,9,12-14H,7-8H2,1-3H3,(H2,19,20,21)/t12-,13+,14+,18-/m1/s1
• InChIKey: CZNGCYOUAUUPHD-KHSSZTOVSA-N
• XLogP: 2.81
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	2.81
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-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 166881992) is 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1=C[C@@]2(C1)C[C@@H](n1ccc3c(N)ncnc31)[C@@H]1OC(C)(C)O[C@@H]12.

What is the InChIKey of 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is CZNGCYOUAUUPHD-KHSSZTOVSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-10-6-18(7-10)8-12(13-14(18)24-17(2,3)23-13)22-5-4-11-15(19)20-9-21-16(11)22/h4-6,9,12-14H,7-8H2,1-3H3,(H2,19,20,21)/t12-,13+,14+,18-/m1/s1.

What are the key properties of 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 326.40 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aS)-1',2,2-trimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutene]-6-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166881992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).