2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine

C23H39N7O2 — CID 67183904

IUPAC2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine
SMILESCOc1nc2c(N)nc(OC3CCCCC3)nc2n1CCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N7O2/c1-17(2)29-15-13-28(14-16-29)11-7-8-12-30-21-19(25-23(30)31-3)20(24)26-22(27-21)32-18-9-5-4-6-10-18/h17-18H,4-16H2,1-3H3,(H2,24,26,27)
InChIKeyPHIMWRKFWOYQMO-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.93
Rot. Bonds9

About 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine

2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine (PubChem CID 67183904) has the molecular formula C23H39N7O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine.

Molecular Properties

Compound Name2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine
PubChem CID67183904
Molecular FormulaC23H39N7O2
Molecular Weight445.61 g/mol
Exact Mass445.32
IUPAC Name2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine
SMILESCOc1nc2c(N)nc(OC3CCCCC3)nc2n1CCCCN1CCN(C(C)C)CC1
InChIInChI=1S/C23H39N7O2/c1-17(2)29-15-13-28(14-16-29)11-7-8-12-30-21-19(25-23(30)31-3)20(24)26-22(27-21)32-18-9-5-4-6-10-18/h17-18H,4-16H2,1-3H3,(H2,24,26,27)
InChIKeyPHIMWRKFWOYQMO-UHFFFAOYSA-N
XLogP2.93
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine?
The IUPAC name of 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine (CID 67183904) is 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine.
What is the SMILES notation for 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine?
The canonical SMILES for 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine is COc1nc2c(N)nc(OC3CCCCC3)nc2n1CCCCN1CCN(C(C)C)CC1.
What is the InChIKey of 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine?
The InChIKey is PHIMWRKFWOYQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N7O2/c1-17(2)29-15-13-28(14-16-29)11-7-8-12-30-21-19(25-23(30)31-3)20(24)26-22(27-21)32-18-9-5-4-6-10-18/h17-18H,4-16H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine?
2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine has a molecular weight of 445.61 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-8-methoxy-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]purin-6-amine is sourced from PubChem (CID 67183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).