2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

C26H21N7 — CID 142395330

IUPAC2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
SMILESC=C/C=C(\C=C)Nc1nccc(-c2cn(Cc3ccccc3C#N)nc2-c2cccnc2)n1
InChIInChI=1S/C26H21N7/c1-3-8-22(4-2)30-26-29-14-12-24(31-26)23-18-33(17-21-10-6-5-9-19(21)15-27)32-25(23)20-11-7-13-28-16-20/h3-14,16,18H,1-2,17H2,(H,29,30,31)/b22-8+
InChIKeyLOZYSNSIYPFXBA-GZIVZEMBSA-N
MW431.50 g/mol
LogP4.99
Rot. Bonds8

About 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile

2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 142395330) has the molecular formula C26H21N7 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
PubChem CID142395330
Molecular FormulaC26H21N7
Molecular Weight431.50 g/mol
Exact Mass431.19
IUPAC Name2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
SMILESC=C/C=C(\C=C)Nc1nccc(-c2cn(Cc3ccccc3C#N)nc2-c2cccnc2)n1
InChIInChI=1S/C26H21N7/c1-3-8-22(4-2)30-26-29-14-12-24(31-26)23-18-33(17-21-10-6-5-9-19(21)15-27)32-25(23)20-11-7-13-28-16-20/h3-14,16,18H,1-2,17H2,(H,29,30,31)/b22-8+
InChIKeyLOZYSNSIYPFXBA-GZIVZEMBSA-N
XLogP4.99
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[2-(4-methylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile
CID 142395593
2-[[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]methyl]benzonitrile
CID 67106113
[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 146222634
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
CID 142395589
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)pyrimidin-2-amine
CID 142395658
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylpyrimidine
CID 142395417
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyrimidin-2-amine
CID 135200757
N-[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]-2,3-dihydro-1H-isoindol-5-amine
CID 142395543
2-(pyrrolo[2,3-d]pyridazin-6-ylmethyl)benzonitrile
CID 175944571
(4-cyclohexylpiperazin-1-yl)-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 142395664
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 142395646

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile (CID 142395330) is 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is C=C/C=C(\C=C)Nc1nccc(-c2cn(Cc3ccccc3C#N)nc2-c2cccnc2)n1.
What is the InChIKey of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is LOZYSNSIYPFXBA-GZIVZEMBSA-N. The full InChI is InChI=1S/C26H21N7/c1-3-8-22(4-2)30-26-29-14-12-24(31-26)23-18-33(17-21-10-6-5-9-19(21)15-27)32-25(23)20-11-7-13-28-16-20/h3-14,16,18H,1-2,17H2,(H,29,30,31)/b22-8+.
What are the key properties of 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile?
2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 142395330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).