1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

C27H35N9O3 — CID 117081493

IUPAC1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C27H35N9O3/c37-22-4-1-9-34(22)11-3-8-28-26-24-27(36(19-30-24)13-12-35-10-2-5-23(35)38)32-25(31-26)20-6-7-21(29-18-20)33-14-16-39-17-15-33/h6-7,18-19H,1-5,8-17H2,(H,28,31,32)
InChIKeyKZIDHLHLXFJMIR-UHFFFAOYSA-N
MW533.64 g/mol
LogP1.77
Rot. Bonds10

About 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081493) has the molecular formula C27H35N9O3 and a molecular weight of 533.64 g/mol. Its IUPAC name is 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117081493
Molecular FormulaC27H35N9O3
Molecular Weight533.64 g/mol
Exact Mass533.29
IUPAC Name1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O
InChIInChI=1S/C27H35N9O3/c37-22-4-1-9-34(22)11-3-8-28-26-24-27(36(19-30-24)13-12-35-10-2-5-23(35)38)32-25(31-26)20-6-7-21(29-18-20)33-14-16-39-17-15-33/h6-7,18-19H,1-5,8-17H2,(H,28,31,32)
InChIKeyKZIDHLHLXFJMIR-UHFFFAOYSA-N
XLogP1.77
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.64
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081493) is 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2CCN1CCCC1=O.
What is the InChIKey of 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is KZIDHLHLXFJMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3/c37-22-4-1-9-34(22)11-3-8-28-26-24-27(36(19-30-24)13-12-35-10-2-5-23(35)38)32-25(31-26)20-6-7-21(29-18-20)33-14-16-39-17-15-33/h6-7,18-19H,1-5,8-17H2,(H,28,31,32).
What are the key properties of 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 533.64 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).