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

C27H32N8O3 — CID 69455199

IUPAC2-(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
SMILESN#CC(=C1Nc2ccccc2O1)c1ccnc(NCCCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C27H32N8O3/c28-18-20(26-31-22-6-1-2-7-23(22)38-26)21-9-11-30-27(32-21)29-10-5-8-24(36)35-16-14-33(15-17-35)19-25(37)34-12-3-4-13-34/h1-2,6-7,9,11,31H,3-5,8,10,12-17,19H2,(H,29,30,32)
InChIKeyNFBROKKJUMXSGE-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.13
Rot. Bonds8

About 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

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 (PubChem CID 69455199) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID69455199
Molecular FormulaC27H32N8O3
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Name2-(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
SMILESN#CC(=C1Nc2ccccc2O1)c1ccnc(NCCCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1
InChIInChI=1S/C27H32N8O3/c28-18-20(26-31-22-6-1-2-7-23(22)38-26)21-9-11-30-27(32-21)29-10-5-8-24(36)35-16-14-33(15-17-35)19-25(37)34-12-3-4-13-34/h1-2,6-7,9,11,31H,3-5,8,10,12-17,19H2,(H,29,30,32)
InChIKeyNFBROKKJUMXSGE-UHFFFAOYSA-N
XLogP2.13
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.13
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC(=C1Nc2ccccc2O1)c1ccnc(NCCCC(=O)N2CCN(CC(=O)N3CCCC3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is NFBROKKJUMXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c28-18-20(26-31-22-6-1-2-7-23(22)38-26)21-9-11-30-27(32-21)29-10-5-8-24(36)35-16-14-33(15-17-35)19-25(37)34-12-3-4-13-34/h1-2,6-7,9,11,31H,3-5,8,10,12-17,19H2,(H,29,30,32).
What are the key properties of 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?
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 has a molecular weight of 516.61 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69455199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).