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

C22H21FN6OS — CID 67068566

IUPAC(2Z)-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-HEHNFIMWSA-N
MW436.52 g/mol
LogP3.57
Rot. Bonds7

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

(2Z)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 67068566) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is (2Z)-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(2Z)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID67068566
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name(2Z)-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-HEHNFIMWSA-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 (2Z)-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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Related Compounds

CID 11244207
CID 11244207
CID 3223222
CID 3223222
CID 90654581
CID 90654581
CID 45271794
CID 45271794
CID 52947119
CID 52947119
CID 90654570
CID 90654570
CID 90654580
CID 90654580
CID 129626900
CID 129626900
CID 16014603
CID 16014603
CID 16028206
CID 16028206
CID 2592803
CID 2592803
CID 3145652
CID 3145652

Frequently Asked Questions

What is the IUPAC name of (2Z)-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 (2Z)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 67068566) is (2Z)-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 (2Z)-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 (2Z)-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 (2Z)-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-HEHNFIMWSA-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 (2Z)-2-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
(2Z)-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 (2Z)-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 67068566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).