(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile

C23H20N6S — CID 69313795

IUPAC(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESCc1ccc(C2=CS/C(=C(\C#N)c3ccnc(NCCc4cccnc4)n3)N2)cc1
InChIInChI=1S/C23H20N6S/c1-16-4-6-18(7-5-16)21-15-30-22(28-21)19(13-24)20-9-12-27-23(29-20)26-11-8-17-3-2-10-25-14-17/h2-7,9-10,12,14-15,28H,8,11H2,1H3,(H,26,27,29)/b22-19+
InChIKeyHOEFKMATBMAAQV-ZBJSNUHESA-N
MW412.52 g/mol
LogP4.36
Rot. Bonds6

About (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile

(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 69313795) has the molecular formula C23H20N6S and a molecular weight of 412.52 g/mol. Its IUPAC name is (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
PubChem CID69313795
Molecular FormulaC23H20N6S
Molecular Weight412.52 g/mol
Exact Mass412.15
IUPAC Name(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
SMILESCc1ccc(C2=CS/C(=C(\C#N)c3ccnc(NCCc4cccnc4)n3)N2)cc1
InChIInChI=1S/C23H20N6S/c1-16-4-6-18(7-5-16)21-15-30-22(28-21)19(13-24)20-9-12-27-23(29-20)26-11-8-17-3-2-10-25-14-17/h2-7,9-10,12,14-15,28H,8,11H2,1H3,(H,26,27,29)/b22-19+
InChIKeyHOEFKMATBMAAQV-ZBJSNUHESA-N
XLogP4.36
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 58882163
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
CID 58882081
(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69311429
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-[4-(4-fluorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58882119
(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 67068604
(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
CID 24885203
(2E)-2-(3H-1,3-benzothiazol-2-ylidene)-2-[2-[2-(1H-imidazol-5-yl)ethylamino]pyrimidin-4-yl]acetonitrile
CID 23589672
(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 87779127
(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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile (CID 69313795) is (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is Cc1ccc(C2=CS/C(=C(\C#N)c3ccnc(NCCc4cccnc4)n3)N2)cc1.
What is the InChIKey of (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is HOEFKMATBMAAQV-ZBJSNUHESA-N. The full InChI is InChI=1S/C23H20N6S/c1-16-4-6-18(7-5-16)21-15-30-22(28-21)19(13-24)20-9-12-27-23(29-20)26-11-8-17-3-2-10-25-14-17/h2-7,9-10,12,14-15,28H,8,11H2,1H3,(H,26,27,29)/b22-19+.
What are the key properties of (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 412.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69313795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).