6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

C23H18N8S — CID 58882081

IUPAC6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#C/C(=C1\NC(c2ccccc2)=CS1)c1ccnc(NCCNc2ccc(C#N)cn2)n1
InChIInChI=1S/C23H18N8S/c24-12-16-6-7-21(29-14-16)26-10-11-28-23-27-9-8-19(31-23)18(13-25)22-30-20(15-32-22)17-4-2-1-3-5-17/h1-9,14-15,30H,10-11H2,(H,26,29)(H,27,28,31)/b22-18-
InChIKeyMKBQCIIQPQOEAM-PYCFMQQDSA-N
MW438.52 g/mol
LogP3.79
Rot. Bonds7

About 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 58882081) has the molecular formula C23H18N8S and a molecular weight of 438.52 g/mol. Its IUPAC name is 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID58882081
Molecular FormulaC23H18N8S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#C/C(=C1\NC(c2ccccc2)=CS1)c1ccnc(NCCNc2ccc(C#N)cn2)n1
InChIInChI=1S/C23H18N8S/c24-12-16-6-7-21(29-14-16)26-10-11-28-23-27-9-8-19(31-23)18(13-25)22-30-20(15-32-22)17-4-2-1-3-5-17/h1-9,14-15,30H,10-11H2,(H,26,29)(H,27,28,31)/b22-18-
InChIKeyMKBQCIIQPQOEAM-PYCFMQQDSA-N
XLogP3.79
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-(4-phenyl-3H-1,3-thiazol-2-ylidene)-2-[2-(2-pyrazol-1-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69311429
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
N'-[4-[(E)-amino-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 67564146
(2Z)-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]acetonitrile
CID 69313795
(2E)-2-[2-(3-aminopropylamino)pyrimidin-4-yl]-2-(4-tert-butyl-3H-1,3-thiazol-2-ylidene)acetonitrile
CID 24885203
(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-[2-(cyclopropylamino)pyrimidin-4-yl]-2-[4-(4-methylphenyl)-3H-1,3-thiazol-2-ylidene]acetonitrile
CID 58882163
(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 67068604
2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 69311126
(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
(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
CID 87779127
(2Z)-2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
CID 69311145

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 58882081) is 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is N#C/C(=C1\NC(c2ccccc2)=CS1)c1ccnc(NCCNc2ccc(C#N)cn2)n1.
What is the InChIKey of 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is MKBQCIIQPQOEAM-PYCFMQQDSA-N. The full InChI is InChI=1S/C23H18N8S/c24-12-16-6-7-21(29-14-16)26-10-11-28-23-27-9-8-19(31-23)18(13-25)22-30-20(15-32-22)17-4-2-1-3-5-17/h1-9,14-15,30H,10-11H2,(H,26,29)(H,27,28,31)/b22-18-.
What are the key properties of 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 438.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[(E)-cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 58882081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).