7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine

C26H41N5 — CID 160839432

About 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine

7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine (PubChem CID 160839432) has the molecular formula C26H41N5 and a molecular weight of 423.65 g/mol. Its IUPAC name is 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine.

Molecular Properties

• Compound Name: 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
• PubChem CID: 160839432
• Molecular Formula: C26H41N5
• Molecular Weight: 423.65 g/mol
• Exact Mass: 423.34
• IUPAC Name: 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
• SMILES: C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C\CN1CN(C)c2ncnc(N)c21
• InChI: InChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16,20-21H,2,7-11,13-15,17H2,1,3-6H3,(H2,27,28,29)/b18-12-/t20-,21-,26-/m0/s1
• InChIKey: SHVHRNDHUVXXIF-BXXSDZAUSA-N
• XLogP: 5.80
• TPSA: 58.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?

The IUPAC name of 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine (CID 160839432) is 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine.

What is the SMILES notation for 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?

The canonical SMILES for 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine is C=C1CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC/C(C)=C\CN1CN(C)c2ncnc(N)c21.

What is the InChIKey of 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?

The InChIKey is SHVHRNDHUVXXIF-BXXSDZAUSA-N. The full InChI is InChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5/h12,16,20-21H,2,7-11,13-15,17H2,1,3-6H3,(H2,27,28,29)/b18-12-/t20-,21-,26-/m0/s1.

What are the key properties of 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?

7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine has a molecular weight of 423.65 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(Z)-5-[(1S,4aS,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine is sourced from PubChem (CID 160839432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).