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

C18H22N6OS — CID 69310010

IUPAC2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESCCC1=CSC(=C(C#N)c2ccnc(NCCCN3CCCC3=O)n2)N1
InChIInChI=1S/C18H22N6OS/c1-2-13-12-26-17(22-13)14(11-19)15-6-8-21-18(23-15)20-7-4-10-24-9-3-5-16(24)25/h6,8,12,22H,2-5,7,9-10H2,1H3,(H,20,21,23)
InChIKeyKJAPBOSZQNYVIX-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.68
Rot. Bonds7

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

2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 69310010) has the molecular formula C18H22N6OS and a molecular weight of 370.48 g/mol. Its IUPAC name is 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID69310010
Molecular FormulaC18H22N6OS
Molecular Weight370.48 g/mol
Exact Mass370.16
IUPAC Name2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESCCC1=CSC(=C(C#N)c2ccnc(NCCCN3CCCC3=O)n2)N1
InChIInChI=1S/C18H22N6OS/c1-2-13-12-26-17(22-13)14(11-19)15-6-8-21-18(23-15)20-7-4-10-24-9-3-5-16(24)25/h6,8,12,22H,2-5,7,9-10H2,1H3,(H,20,21,23)
InChIKeyKJAPBOSZQNYVIX-UHFFFAOYSA-N
XLogP2.68
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.68
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 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-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

Related Compounds

1-[3-[[4-[(E)-amino-(4-ethyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]propyl]pyrrolidin-2-one
CID 67564157
(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
(2E)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882178
2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69311126
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile
CID 69314025
(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
CID 24885203
1-[3-[[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117083786
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69311429
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028
N-[4-[(Z)-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-cyanomethyl]pyrimidin-2-yl]-1-methylpiperidine-4-carboxamide
CID 52947701
2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)-2-[2-(cyclohexylamino)pyrimidin-4-yl]acetonitrile
CID 69310019

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 69310010) is 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is CCC1=CSC(=C(C#N)c2ccnc(NCCCN3CCCC3=O)n2)N1.
What is the InChIKey of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is KJAPBOSZQNYVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS/c1-2-13-12-26-17(22-13)14(11-19)15-6-8-21-18(23-15)20-7-4-10-24-9-3-5-16(24)25/h6,8,12,22H,2-5,7,9-10H2,1H3,(H,20,21,23).
What are the key properties of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 370.48 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69310010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).