1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

C24H32N8O2 — CID 117086374

IUPAC1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1c(-c2ccc(N3CCOCC3)nc2)nc2c(NCCCN3CCCC3=O)ncnc21
InChIInChI=1S/C24H32N8O2/c1-17(2)32-23(18-6-7-19(26-15-18)30-11-13-34-14-12-30)29-21-22(27-16-28-24(21)32)25-8-4-10-31-9-3-5-20(31)33/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,25,27,28)
InChIKeyJBKQARKKFVKHGC-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.73
Rot. Bonds8

About 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117086374) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117086374
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Name1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCC(C)n1c(-c2ccc(N3CCOCC3)nc2)nc2c(NCCCN3CCCC3=O)ncnc21
InChIInChI=1S/C24H32N8O2/c1-17(2)32-23(18-6-7-19(26-15-18)30-11-13-34-14-12-30)29-21-22(27-16-28-24(21)32)25-8-4-10-31-9-3-5-20(31)33/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,25,27,28)
InChIKeyJBKQARKKFVKHGC-UHFFFAOYSA-N
XLogP2.73
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.73
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 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117086374) is 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is CC(C)n1c(-c2ccc(N3CCOCC3)nc2)nc2c(NCCCN3CCCC3=O)ncnc21.
What is the InChIKey of 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is JBKQARKKFVKHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-17(2)32-23(18-6-7-19(26-15-18)30-11-13-34-14-12-30)29-21-22(27-16-28-24(21)32)25-8-4-10-31-9-3-5-20(31)33/h6-7,15-17H,3-5,8-14H2,1-2H3,(H,25,27,28).
What are the key properties of 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 464.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[8-(6-morpholin-4-yl-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).