2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

C18H17F5N6OS — CID 90953346

IUPAC2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCN2CCCC2=O)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C18H17F5N6OS/c19-17(20,18(21,22)23)13-10-31-15(28-13)11(9-24)12-4-6-26-16(27-12)25-5-2-8-29-7-1-3-14(29)30/h4,6,10-11H,1-3,5,7-8H2,(H,25,26,27)
InChIKeyNDYIXWKQKSNVEH-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile

2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 90953346) has the molecular formula C18H17F5N6OS and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID90953346
Molecular FormulaC18H17F5N6OS
Molecular Weight460.43 g/mol
Exact Mass460.11
IUPAC Name2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile
SMILESN#CC(c1ccnc(NCCCN2CCCC2=O)n1)c1nc(C(F)(F)C(F)(F)F)cs1
InChIInChI=1S/C18H17F5N6OS/c19-17(20,18(21,22)23)13-10-31-15(28-13)11(9-24)12-4-6-26-16(27-12)25-5-2-8-29-7-1-3-14(29)30/h4,6,10-11H,1-3,5,7-8H2,(H,25,26,27)
InChIKeyNDYIXWKQKSNVEH-UHFFFAOYSA-N
XLogP3.67
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile (CID 90953346) is 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is N#CC(c1ccnc(NCCCN2CCCC2=O)n1)c1nc(C(F)(F)C(F)(F)F)cs1.
What is the InChIKey of 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is NDYIXWKQKSNVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6OS/c19-17(20,18(21,22)23)13-10-31-15(28-13)11(9-24)12-4-6-26-16(27-12)25-5-2-8-29-7-1-3-14(29)30/h4,6,10-11H,1-3,5,7-8H2,(H,25,26,27).
What are the key properties of 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile?
2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 460.43 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]-2-[4-(1,1,2,2,2-pentafluoroethyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 90953346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).