(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile

C24H29N7O2 — CID 69456670

IUPAC(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCC(C)N1CCN(C(=O)CCCNc2nccc(/C(C#N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C24H29N7O2/c1-17(2)30-12-14-31(15-13-30)22(32)8-5-10-26-24-27-11-9-19(29-24)18(16-25)23-28-20-6-3-4-7-21(20)33-23/h3-4,6-7,9,11,17,28H,5,8,10,12-15H2,1-2H3,(H,26,27,29)/b23-18-
InChIKeyIOPUSGXAMGMPLC-NKFKGCMQSA-N
MW447.54 g/mol
LogP2.92
Rot. Bonds7

About (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile

(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile (PubChem CID 69456670) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
PubChem CID69456670
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCC(C)N1CCN(C(=O)CCCNc2nccc(/C(C#N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C24H29N7O2/c1-17(2)30-12-14-31(15-13-30)22(32)8-5-10-26-24-27-11-9-19(29-24)18(16-25)23-28-20-6-3-4-7-21(20)33-23/h3-4,6-7,9,11,17,28H,5,8,10,12-15H2,1-2H3,(H,26,27,29)/b23-18-
InChIKeyIOPUSGXAMGMPLC-NKFKGCMQSA-N
XLogP2.92
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile with MolForge

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Related Compounds

(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 58940893
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69455199
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 58940899
(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 143016003
2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
CID 69456310
methyl 4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]benzoate
CID 69456308
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-(cyclopentylamino)pyrimidin-4-yl]acetonitrile
CID 69456155
1-[4-[[[4-[(E)-amino(3H-1,3-benzoxazol-2-ylidene)methyl]pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 71172084
2-(1,3-benzoxazol-2-yl)-2-[2-[[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 91220231
4-[[4-[cyano-(4-phenyl-3H-1,3-thiazol-2-ylidene)methyl]pyrimidin-2-yl]amino]butanoic acid
CID 87981733
2-(1,3-benzoxazol-2-yl)-2-[2-[(4-oxo-4-piperidin-1-ylbutyl)amino]pyrimidin-4-yl]acetonitrile
CID 90851687
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 95607045

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile (CID 69456670) is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile is CC(C)N1CCN(C(=O)CCCNc2nccc(/C(C#N)=C3/Nc4ccccc4O3)n2)CC1.
What is the InChIKey of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is IOPUSGXAMGMPLC-NKFKGCMQSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-17(2)30-12-14-31(15-13-30)22(32)8-5-10-26-24-27-11-9-19(29-24)18(16-25)23-28-20-6-3-4-7-21(20)33-23/h3-4,6-7,9,11,17,28H,5,8,10,12-15H2,1-2H3,(H,26,27,29)/b23-18-.
What are the key properties of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile?
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 447.54 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).