ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate

C25H32N6O4 — CID 160901461

IUPACethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc3c(cc2NC(=O)C(=CN)c2ncccn2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H32N6O4/c1-4-34-22(32)16-30-8-10-31(11-9-30)20-13-21-17(14-25(2,3)35-21)12-19(20)29-24(33)18(15-26)23-27-6-5-7-28-23/h5-7,12-13,15H,4,8-11,14,16,26H2,1-3H3,(H,29,33)
InChIKeyJIIHAQRDIGCYHL-UHFFFAOYSA-N
MW480.57 g/mol
LogP1.81
Rot. Bonds7

About ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate

ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate (PubChem CID 160901461) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate
PubChem CID160901461
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Nameethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2cc3c(cc2NC(=O)C(=CN)c2ncccn2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H32N6O4/c1-4-34-22(32)16-30-8-10-31(11-9-30)20-13-21-17(14-25(2,3)35-21)12-19(20)29-24(33)18(15-26)23-27-6-5-7-28-23/h5-7,12-13,15H,4,8-11,14,16,26H2,1-3H3,(H,29,33)
InChIKeyJIIHAQRDIGCYHL-UHFFFAOYSA-N
XLogP1.81
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate (CID 160901461) is ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2cc3c(cc2NC(=O)C(=CN)c2ncccn2)CC(C)(C)O3)CC1.
What is the InChIKey of ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate?
The InChIKey is JIIHAQRDIGCYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-4-34-22(32)16-30-8-10-31(11-9-30)20-13-21-17(14-25(2,3)35-21)12-19(20)29-24(33)18(15-26)23-27-6-5-7-28-23/h5-7,12-13,15H,4,8-11,14,16,26H2,1-3H3,(H,29,33).
What are the key properties of ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate has a molecular weight of 480.57 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[(3-amino-2-pyrimidin-2-ylprop-2-enoyl)amino]-2,2-dimethyl-3H-1-benzofuran-6-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 160901461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).