1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one

C13H16N4OS — CID 5161259

IUPAC1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2sccc12
InChIInChI=1S/C13H16N4OS/c18-11-3-1-6-17(11)7-2-5-14-12-10-4-8-19-13(10)16-9-15-12/h4,8-9H,1-3,5-7H2,(H,14,15,16)
InChIKeyVGFPGMQJGDXYKT-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.12
Rot. Bonds5

About 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one

1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one (PubChem CID 5161259) has the molecular formula C13H16N4OS and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one
PubChem CID5161259
Molecular FormulaC13H16N4OS
Molecular Weight276.36 g/mol
Exact Mass276.10
IUPAC Name1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2sccc12
InChIInChI=1S/C13H16N4OS/c18-11-3-1-6-17(11)7-2-5-14-12-10-4-8-19-13(10)16-9-15-12/h4,8-9H,1-3,5-7H2,(H,14,15,16)
InChIKeyVGFPGMQJGDXYKT-UHFFFAOYSA-N
XLogP2.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one (CID 5161259) is 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncnc2sccc12.
What is the InChIKey of 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one?
The InChIKey is VGFPGMQJGDXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c18-11-3-1-6-17(11)7-2-5-14-12-10-4-8-19-13(10)16-9-15-12/h4,8-9H,1-3,5-7H2,(H,14,15,16).
What are the key properties of 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one?
1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one has a molecular weight of 276.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(thieno[2,3-d]pyrimidin-4-ylamino)propyl]pyrrolidin-2-one is sourced from PubChem (CID 5161259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).