(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

C22H21FN6OS — CID 58882119

IUPAC(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\NC(c2ccc(F)cc2)=CS1)c1ccnc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C22H21FN6OS/c23-16-6-4-15(5-7-16)19-14-31-21(27-19)17(13-24)18-8-10-26-22(28-18)25-9-2-12-29-11-1-3-20(29)30/h4-8,10,14,27H,1-3,9,11-12H2,(H,25,26,28)/b21-17-
InChIKeySHIPNKHBKHBOJO-FXBPSFAMSA-N
MW436.52 g/mol
LogP3.57
Rot. Bonds7

About (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 58882119) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID58882119
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1\NC(c2ccc(F)cc2)=CS1)c1ccnc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C22H21FN6OS/c23-16-6-4-15(5-7-16)19-14-31-21(27-19)17(13-24)18-8-10-26-22(28-18)25-9-2-12-29-11-1-3-20(29)30/h4-8,10,14,27H,1-3,9,11-12H2,(H,25,26,28)/b21-17-
InChIKeySHIPNKHBKHBOJO-FXBPSFAMSA-N
XLogP3.57
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 58882119) is (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is N#C/C(=C1\NC(c2ccc(F)cc2)=CS1)c1ccnc(NCCCN2CCCC2=O)n1.
What is the InChIKey of (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is SHIPNKHBKHBOJO-FXBPSFAMSA-N. The full InChI is InChI=1S/C22H21FN6OS/c23-16-6-4-15(5-7-16)19-14-31-21(27-19)17(13-24)18-8-10-26-22(28-18)25-9-2-12-29-11-1-3-20(29)30/h4-8,10,14,27H,1-3,9,11-12H2,(H,25,26,28)/b21-17-.
What are the key properties of (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
(2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 436.52 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 58882119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).