(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile

C24H29N7O3 — CID 58940893

IUPAC(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCOCCN1CCN(C(=O)CCCNc2nccc(/C(C#N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C24H29N7O3/c1-33-16-15-30-11-13-31(14-12-30)22(32)7-4-9-26-24-27-10-8-19(29-24)18(17-25)23-28-20-5-2-3-6-21(20)34-23/h2-3,5-6,8,10,28H,4,7,9,11-16H2,1H3,(H,26,27,29)/b23-18-
InChIKeyBETZEXCYJABYNE-NKFKGCMQSA-N
MW463.54 g/mol
LogP2.16
Rot. Bonds9

About (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile

(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile (PubChem CID 58940893) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
PubChem CID58940893
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC Name(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
SMILESCOCCN1CCN(C(=O)CCCNc2nccc(/C(C#N)=C3/Nc4ccccc4O3)n2)CC1
InChIInChI=1S/C24H29N7O3/c1-33-16-15-30-11-13-31(14-12-30)22(32)7-4-9-26-24-27-10-8-19(29-24)18(17-25)23-28-20-5-2-3-6-21(20)34-23/h2-3,5-6,8,10,28H,4,7,9,11-16H2,1H3,(H,26,27,29)/b23-18-
InChIKeyBETZEXCYJABYNE-NKFKGCMQSA-N
XLogP2.16
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of (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) is (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile is COCCN1CCN(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-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
The InChIKey is BETZEXCYJABYNE-NKFKGCMQSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-33-16-15-30-11-13-31(14-12-30)22(32)7-4-9-26-24-27-10-8-19(29-24)18(17-25)23-28-20-5-2-3-6-21(20)34-23/h2-3,5-6,8,10,28H,4,7,9,11-16H2,1H3,(H,26,27,29)/b23-18-.
What are the key properties of (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile?
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile has a molecular weight of 463.54 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 58940893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).