7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine

C26H41N5 — CID 163149793

IUPAC7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
SMILESCC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,16,19-20H,7-8,10-11,13-15,17H2,1-6H3,(H2,27,28,29)/t19-,20-,25+,26+/m1/s1
InChIKeyMXGORNADMFGTNH-RGOSMPGBSA-N
MW423.65 g/mol
LogP5.80
Rot. Bonds5

About 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine

7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine (PubChem CID 163149793) has the molecular formula C26H41N5 and a molecular weight of 423.65 g/mol. Its IUPAC name is 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine.

Molecular Properties

Compound Name7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
PubChem CID163149793
Molecular FormulaC26H41N5
Molecular Weight423.65 g/mol
Exact Mass423.34
IUPAC Name7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine
SMILESCC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C
InChIInChI=1S/C26H41N5/c1-18(12-15-31-17-30(6)24-22(31)23(27)28-16-29-24)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,16,19-20H,7-8,10-11,13-15,17H2,1-6H3,(H2,27,28,29)/t19-,20-,25+,26+/m1/s1
InChIKeyMXGORNADMFGTNH-RGOSMPGBSA-N
XLogP5.80
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?
The IUPAC name of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine (CID 163149793) is 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine.
What is the SMILES notation for 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?
The canonical SMILES for 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine is CC(=CCN1CN(C)c2ncnc(N)c21)CC[C@]1(C)C2=CCC[C@@H](C)[C@]2(C)CC[C@H]1C.
What is the InChIKey of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?
The InChIKey is MXGORNADMFGTNH-RGOSMPGBSA-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)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h9,12,16,19-20H,7-8,10-11,13-15,17H2,1-6H3,(H2,27,28,29)/t19-,20-,25+,26+/m1/s1.
What are the key properties of 7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine?
7-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-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-[5-[(1S,2R,4aS,5R)-1,2,4a,5-tetramethyl-2,3,4,5,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-9-methyl-8H-purin-6-amine is sourced from PubChem (CID 163149793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).