1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

C25H24FN5O — CID 4557199

IUPAC1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O/c26-19-9-11-20(12-10-19)31-16-21(18-6-2-1-3-7-18)23-24(28-17-29-25(23)31)27-13-5-15-30-14-4-8-22(30)32/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H,27,28,29)
InChIKeyDVUNQWLEDMFUBD-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.65
Rot. Bonds7

About 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 4557199) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
PubChem CID4557199
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1
InChIInChI=1S/C25H24FN5O/c26-19-9-11-20(12-10-19)31-16-21(18-6-2-1-3-7-18)23-24(28-17-29-25(23)31)27-13-5-15-30-14-4-8-22(30)32/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H,27,28,29)
InChIKeyDVUNQWLEDMFUBD-UHFFFAOYSA-N
XLogP4.65
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.65
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-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one (CID 4557199) is 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(F)cc1.
What is the InChIKey of 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is DVUNQWLEDMFUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c26-19-9-11-20(12-10-19)31-16-21(18-6-2-1-3-7-18)23-24(28-17-29-25(23)31)27-13-5-15-30-14-4-8-22(30)32/h1-3,6-7,9-12,16-17H,4-5,8,13-15H2,(H,27,28,29).
What are the key properties of 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 429.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 4557199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).