1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one

C30H35N7O2 — CID 117093686

IUPAC1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C30H35N7O2/c38-26-13-7-19-36(26)20-8-18-31-30-34-28(27-29(35-30)37(21-32-27)23-9-3-1-4-10-23)33-22-14-16-25(17-15-22)39-24-11-5-2-6-12-24/h2,5-6,11-12,14-17,21,23H,1,3-4,7-10,13,18-20H2,(H2,31,33,34,35)
InChIKeyWCTPNLOPSQUBHM-UHFFFAOYSA-N
MW525.66 g/mol
LogP6.29
Rot. Bonds10

About 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117093686) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117093686
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(C3CCCCC3)c2n1
InChIInChI=1S/C30H35N7O2/c38-26-13-7-19-36(26)20-8-18-31-30-34-28(27-29(35-30)37(21-32-27)23-9-3-1-4-10-23)33-22-14-16-25(17-15-22)39-24-11-5-2-6-12-24/h2,5-6,11-12,14-17,21,23H,1,3-4,7-10,13,18-20H2,(H2,31,33,34,35)
InChIKeyWCTPNLOPSQUBHM-UHFFFAOYSA-N
XLogP6.29
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one (CID 117093686) is 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(C3CCCCC3)c2n1.
What is the InChIKey of 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is WCTPNLOPSQUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c38-26-13-7-19-36(26)20-8-18-31-30-34-28(27-29(35-30)37(21-32-27)23-9-3-1-4-10-23)33-22-14-16-25(17-15-22)39-24-11-5-2-6-12-24/h2,5-6,11-12,14-17,21,23H,1,3-4,7-10,13,18-20H2,(H2,31,33,34,35).
What are the key properties of 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 525.66 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117093686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).